# Jurs Research Group

Topological: | dkappa dmalp dmchi_v dmchi_s dmchi_n dmcon dmfrag dmwp ctypes dedge dsym destat eccen dpend |

Geometric: | dmgeo dmomi savol shadow dgrav geowind loverb |

Electronic: | chg hleh datom |

Hybrid: | cpsa hbmix |

## DKAPPA

KAPA-1 | kappa 1 index |

KAPA-2 | kappa 2 index |

KAPA-3 | kappa 3 index |

KAPA-4 | kappa 1 index - atom corrected |

KAPA-5 | kappa 2 index - atom corrected |

KAPA-6 | kappa 3 index - atom corrected |

## dmalp

ALLP-1 | total number of paths |

ALLP-2 | total number of paths / total number of atoms |

ALLP-3 | total weighted number of paths |

ALLP-4 | total weighted number of paths / total number of atoms |

ALLP-5 | Wiener number - sum of graph-theoretical distances between pairs of atoms in the molecule |

## DMCHI (V)

V0 | zero-order valence molecular connectivity |

V1 | first-order valence path molecular connectivity |

V2 | second-order valence path molecular connectivity |

V3P | third-order valence path molecular connectivity |

V4P | fourth-order valence path molecular connectivity |

V5P | fifth-order valence path molecular connectivity |

V6P | sixth-order valence path molecular connectivity |

V3C | third-order valence cluster |

V4C | fourth-order valence cluster |

V5C | fifth-order valence cluster |

V6C | sixth-order valence cluster |

V4PC | fourth-order valence path cluster |

V5PC | fifth-order valence path cluster |

V6PC | sixth-order valence path cluster |

V3CH | third-order valence chain |

V4CH | fourth-order valence chain |

V5CH | fifth-order valence chain |

V6CH | sixth-order valence chain |

V7CH | seventh-order valence chain |

## DMCHI (S)

S0 | zero-order simple molecular connectivity |

S1 | first-order simple path molecular connectivity |

S2 | second-order simple path molecular connectivity |

S3P | third-order simple path molecular connectivity |

S4P | fourth-order simple path molecular connectivity |

S5P | fifth-order simple path molecluar connectivity |

S6P | sixth-order simple path molecluar connectivity |

S3C | third-order simple cluster |

S4C | fourth-order simple cluster |

S5C | fifth-order simlje cluster |

S6C | sixth-order simple cluster |

S4PC | fourth-order simple path cluster |

S5PC | fifth-order simple path cluster |

S6PC | sixth-order simple path cluster |

S3CH | third-order simple chain |

S4CH | fourth-order simple chain |

S5CH | fifth-order simple chain |

S6CH | sixth-order simple chain |

S7CH | seventh-order simple chain |

## DMCHI (N)

N2P | number of second-order paths |

N2C | number of second-order clusters |

N2PC | number of second-order path clusters |

N3CH | number of third-order chains |

N3P | number of third-order paths |

N3C | number of third-order clusters |

N3PC | number of third-order path clusters |

N4CH | number of fourth-order chains |

N4P | number of fourth-order paths |

N4C | number of fourth-order clusters |

N4PC | number of fourth-order path clusters |

N5CH | number of fifth-order chains |

N5P | number of fifth-order paths |

N5C | number of fifth-order clusters |

N5PC | number of fifth-order path clusters |

N6CH | number of sixth-order chains |

N6P | number of sixth-order paths |

N6C | number of sixth-order clusters |

N6PC | number of sixth-order path clusters |

N7CH | number of seventh-order chains |

## DMCON

MOLC-1 | path-1 simple molecular connectivity |

MOLC-2 | path-1 simple molecular connectivity ring corrected |

MOLC-3 | path-1 simple molecular connectivity - valence and ring corrected |

MCLC-4 | path-2 molecular connectivity |

MOLC-5 | path-3 molecular connectivity |

MOLC-6 | patb-4 molecular connectivity |

MOLC-7 | path-3 cluster molecular connectivity |

MOLC-8 | path-4 cluster molecular connectivity |

MOLC-9 | average distance sum connectivity - (Balaban J topological index) |

## DMFRAG

NATM | number of atoms |

NC | number of carbons |

NO | number of oxygens |

NN | number of nitrogens |

NS | number of sulfurs |

NF | number of fluorines |

NCl | number of chlorines |

NBr | number of bromines |

NI | number of iodines |

NP | number of phosphorous |

NBND | number of bonds |

NSB | number of single bonds |

NDB | number of double bonds |

NTB | number of triple bonds |

NAB | number of aromatic bonds |

MW | molecular weight |

NBR | number of basis rings |

NRA | number of ring atoms |

NLP | number of tone pairs |

## DMWP

WTPT-1 | molecular ID |

WTPT-2 | molecular ID / number of atoms |

WTPT-3 | sum of path lengths starting from heteroatoms |

WTPT-4 | sum of path lengths starting from oxygens |

WTPT-5 | sum of path lengths starting from nitrogens |

## CTYPES

1SP1 | triply hound carbon bound to one other carbon |

2SP1 | triply bound carbon bound to two other carbons |

1SP2 | doubly hound carbon bound to one other carbon |

2SP2 | doubly bound carbon bound to two other carbons |

3SP2 | doubly bound carbon bound to three other carbons |

1SP3 | singly bound carbon bound to one other carbon |

2SP3 | singly bound carbon bound to two other carbons |

3SP3 | singly bound carbon bound to three other carbons |

4SP3 | singly bound carbon bound to four other carbons |

## DEDGE

MDEC-11 | molecular distance edge between all primary carbons |

MDEC-12 | molecular distance edge between all primary and secondary carbons |

MDEC-13 | molecular distance edge between all primary and tertiary carbons |

MDEC-14 | molecular distance edge between all primary and quaternary carbons |

MDEC-22 | molecular distance edge between all secondary carbons |

MDEC-23 | molecular distance edge between all secondary and tertiary carbons |

MDEC-24 | molecular distance edge between all secondary and quaternary carbons |

MDEC-33 | molecular distance edge between all tertiary carbons |

MDEC-34 | molecular distance edge between all tertiary and quaternary carbons |

MDEC-44 | molecular distance edge between all quaternary carbons |

MDEO-11 | molecular distance edge between all primary oxygens |

MDEO-12 | molecular distance edge between all primary and secondary oxygens |

MDEO-22 | molecular distance edge between all secondary oxygens |

MDEN-11 | molecular distance edge between all primary nitrogens |

MDEN-12 | molecular distance edge between all primary and secondary nitrogens |

MDEN-13 | molecular distance edge between all primary and tertiary niroqens |

MDEN-22 | molecular distance edge between all secondary nitroqens |

MDEN-23 | molecular distance edge between all secondary and tertiary nitrogens |

MDEN-33 | molecular distance edge between all tertiary nitrogens |

## MPOLR

MPOL | molecular polarizability |

## MRFRAC

MREF | molar refractivity |

## DSYM

SYMM-1 | topological symmetry search descriptor |

SYMM-2 | geometric symmetry search descriptor |

SYMM-3 | topo and geom symmetry search descriptor |

## DESTAT

EMIN-1 | minimum atomic e-state value |

EMAX-1 | maximum atomic e state value |

EAVE-1 | average e-state value over all heavy atoms |

EAVE-2 | average e-state value over all heteroatoms |

ESUM-1 | sum of e-state values over all heavy storms |

ESUM-2 | sum of e-state values over all heteroatoms |

EDIF-1 | EMAX - EMIN |

ELOW-1 | through-space distance between EMIN and EMAX (geometry dependent) |

## ECCEN

ECCN-1 | eccentric connectivity index |

## DPEND

PND-1 | superpendentic index - all pendent vertices considered |

PND-2 | superpendentic index - only pendent carbons considered |

PND-3 | superpendentic index - only pendent nitrogens considered |

PND-4 | superpendentic index - only pendent sulfurs considered |

PND-5 | superpendentic index - only pendant oxygens considered |

PND-6 | superpendentic index - only pendent halogens considered |

## DMGEO

GEOM-1 | X-principal geometric moment |

GEOM-2 | Y-principal geometric moment |

GEOM-3 | Z-principal geometric moment |

GEOM-4 | X/Y ratio |

GEOM-5 | X/Z ratio |

GEOM-6 | Y/Z ratio |

## DMOMI

MOMI-1 | X-principal component of moment of inertia |

MOMI-2 | Y-principal component of moment of inertia |

MOMI-3 | Z-principal component of moment of inertia |

MOMI-4 | X/Y ratio |

MOMI-5 | X/Z ratio |

MOMI-6 | Y/Z ratio |

MOMI-7 | radius of gyration of the structure |

## SAVOL

SA | molecular surface area |

VOL | molecular volume |

## SHADOW

SHDW-1 | shadow area projected onto the XY plane |

SHDW-2 | shadow area projected onto the XZ plane |

SHDW-3 | shadow area projected onto the YZ plane |

SHDW-4 | standardized SHDW-1 - to factor out size contributions |

SHDW-5 | standardized SHDW-2 |

SHDW-6 | standardized SHDW-3 |

## DGRAV

GRAV-1 | gravitational index of heavy atoms |

GRAV-2 | square root of gravitational index of heavy atoms |

GRAV-3 | cube root of gravitational index of heavy atoms |

GRVH-1 | gravitational index - hydrogens included |

GRVH-2 | square root of hydrogen-included gravitational index |

GRVH-3 | cube root of hydrogen-included gravitational index |

GRAV-4 | GRAV-1 / all pairs of atoms (not just bonded pairs) |

GRAV-5 | GRAV-2 / all pairs of atoms |

GRAV-6 | GRAV-3 / all pairs of atoms |

## GEOWIND

3D-W | 3-dimensional Wiener index - uses the Euclidean through-space distance between two atoms |

## LOVERB

L/B-1 | the length to breadth ratio of orientation which maximizes this value |

L/B-2 | the length to breadth ratio of orientation which defines a box of minimum area |

## CHG

QNEG | charge on the most negative atom |

QPOS | charge on the most positive atom |

QSUM | the sum, of absolute values of the atomic charge |

DIPO | electric dipole moment (geometry dependent) |

## HLEH

HOMO | highest occupied molecular orbital energy |

LUMO | lowest unoccupied molecular orbital energy |

ENEG | electronegativity 0.5*(HOMO+LUMO) |

HARD | hardness O.5*(HOMO~LUMO) |

## DATOM

CARB-1 | average charge on carbonyl carbons |

CARB-2 | average charge on cyano carbons |

NITR-1 | partial atomic surface area of nitrogens |

NITR-2 | total charge weighted surface area of nitrogens |

NITR-3 | atomic charge weighted atomic surface area of nitrogens |

NITR-4 | partial atomic surface area of nitrogens / total molecular surface area |

NITR-5 | atomic charge weighted atomic surface area of ritrogens / total molecular surface area |

OXYG-1 | partial atomic surface area of oxygens |

OXYG-2 | total charge weighted surface area of oxygens |

OXYG-3 | atomic charge weighted atomic surface area of oxygens |

OXYG-4 | partial atomic surface area of oxygens / total molecular surface area |

OXYG-5 | atomic charge weighted atomic surface area of oxygens / total molecular surface area |

SULF-1 | partial atomic surface area of sulfurs |

SULF-2 | total charge weighted surface area of sulfurs |

SULF-3 | atomic charge weighted atomic surface area of sulfurs |

SULF-4 | partial atomic surface area of sulfurs / total molecular surface area |

SULF-5 | atomic charge weighted atomic surface area of sulfurs / total molecular surface area |

HALO-1 | partial atomic surface area of halogens |

HALO-2 | total charge weighted surface area of halogens |

HALO-3 | atomic charge weighted atomic surface area of halogens |

HALO-4 | partial atomic surface area of halogens / total molecular surface area |

HALO-5 | atomic charge weighted atomic surface area of halogens / total molecular surface area |

## CPSA

PPSA-1 | partial positive surface area = sum of surface area on positive parts of molecule |

PPSA-2 | partial positive surface area * total charge on the molecule (total charge weighted PPSA) |

PPSA-3 | charge weighted partial positive surface area |

PNSA-1 | partial negative surface area-sum of surface area on negative parts of molecule |

PNSA-2 | partial negative surface area / total charge on the molecule (total charge weighted PNSA) |

PNSA-3 | charge weighted partial negative surface area |

DPSA-1 | difference of PPSA-I and PNSA-I |

DPSA-2 | difference of FPSA-2 and PNSA-2 |

DPSA-3 | difference of PPSA-3 and PNSA-3 |

FPSA-1 | PPSA-1 / total molecular surface area |

FFSA-2 | PPSA-2 / total molecular surface area |

FPSA-3 | PPSA-3 / total molecular surface area |

FNSA-1 | PNSA-1 / total molecular surface area |

FNSA-2 | PNSA-2 / total molecular surface area |

FNSA-3 | PNSA-3 / total molecular surface area |

WPSA-1 | PPSA-1 * total molecular surface area / 1000 |

WPSA-2 | PPSA-2 * total molecular surface area /1000 |

WPSA-3 | PPSA-3 * total molecular surface area / 1000 |

WNSA-1 | PNSA-1 * total molecular surface area /1000 |

WNSA-2 | PNSA-2 * total molecular surface area / 1000 |

WNSA-3 | PNSA-3 * total molecular surface area / 1000 |

RPCG | relative positive charge -- most positive charge / total positive charge |

RNCG | relative negative charge-- most negative charge / total negative charge |

RPCS | relative positive charge surface area-- most positive surface area * RPCG |

RNCS | relative negative charge surface area--most negative surface area * RNCG |

THSA | sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 |

TPSA | sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 |

RHSA | THSA / (total molecular solvent accessible surface area) |

RPSA | TPSA / (total molecular solvent accessible surface area) |

## HBMIX

SADH-1 | sum of surface area on donatable hydrogens (attached to oxygen, sulfur, nitrogen) |

SADH-2 | sum of surface area on donatable hydrogens / number of donatable hydrogens |

SADH-3 | sum of surface area on donatable hydrogens / total molecular surface area |

CHDH-1 | sum of charges on donatable hydrogens |

CHDH-2 | sum of charges on donatable hydrogens / number of donatable hydrogens |

CHDH-3 | sum of charqes on donatable hydrogens / total molecular surface area |

SCDH-1 | sum of (surface area * charges) on donatable hydrogens |

SCDH-2 | sum of (surface area * charges) on donatable hydrogens / number of donatable hydrogens |

SCDH-3 | sum of (surface area * charges) on donatable hydrogens / total molecular surface area |

SAAA-1 | sum of surface area on acceptor atoms (oxygen, nitrogen, sulfur, fluorine) |

SAAA-2 | sum of surface area on acceptor atoms / number of acceptor atoms |

SAAA-2 | sum of surface area on acceptor atoms / total molecular surface area |

CHAA-1 | sum of charges on acceptor atoms |

CHAA-2 | sum of charges on acceptor atoms / number of acceptor atoms |

CHAA-3 | sum of charges on acceptor atoms / total molecular surface area |

SCAA-1 | sum of (surface area * charges) on acceptor atoms |

SCAA-2 | sum of (surface area * charges) on acceptor atoms / number of acceptor atoms |

SCAA-3 | sum of (surface area * charges) on acceptor atoms / total molecular surface area |

CDTH | number of donatable hydrogens |

CTAA | number of acceptor atoms |

MCHG | difference between maximum charge on donatable hydrogens and maximum charge on acceptor atoms |

ACHG | difference between average charge on donatable hydrogens and average charge on acceptor atoms |

RDTA | ratio of donatable hydrogens to acceptor atoms |