Table 5 Descriptors used in this study for identifying the best linear model
From: Computational analysis and predictive modeling of polymorph descriptors
Class | Name of Descriptors |
|---|---|
Constitutional | Number of double bonds |
Number of aromatic bonds | |
Number of Oxygen atoms | |
Average distance sum connectivity index | |
ESP-RNCS: Relative negative charged SA (SAMNEG*RNCG) | |
ESP-RPCS Relative positive charge SA (QMPOS/QTPLUS) | |
[Zefirov’s PC] | |
WPSA3 weighted PPSA (PPSA3*TMSA/1000) | |
[Zefirov's PC] | |
ESP-FPSA-1 Fractional PPSA (PPSA-1/TMSA) | |
Thermodynamic | Translational Entropy |
Total Entropy | |
Total Enthalpy | |
Electrostatic | Max partial charge |
Max partial charge for a hydrogen atom | |
Max partial charge for a carbon atom | |
Quantum Chemical | Max atomic orbital electronic population |
ESP-Max net atomic charge | |
Avg electroph. react. index for a O atom | |
Max 1-electron react. index for a C atom | |
Max SIGMA-PI bond order | |
ESP-Max net atomic charge | |
ESP-Max net atomic charge for a N atom | |
min(#HA, #HD) [Quantum-Chemical PC] | |
Min e-n attraction for a C-C bond | |
Min e-n attraction for a C-H bond | |
HOMO-1 energy (Molecular orbital related) | |
|  | LUMO + 1 energy (Molecular orbital related) |