Table 1.
Exploratory data analysis of actives and inactives using the six-term descriptive statistics
| Statistics | MW | RBN | nCIC | nHDon | nHAcc | ALogP | TPSA | Qm | Energy | Dipole moment | HOMO | LUMO | HOMO–LUMO |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Actives | |||||||||||||
| Min | 167.2 | 0.000 | 0.000 | 0.000 | 1.000 | −2.936 | 29.260 | 0.137 | −0.908 | 0.747 | −0.572 | −0.298 | 0.217 |
| Q1 | 340.9 | 4.000 | 3.000 | 2.000 | 5.000 | 0.586 | 72.800 | 0.202 | −0.260 | 4.075 | −0.354 | −0.039 | 0.301 |
| Median | 386.5 | 5.000 | 3.000 | 3.000 | 7.000 | 1.571 | 85.250 | 0.217 | −0.123 | 5.831 | −0.343 | −0.025 | 0.314 |
| Mean | 385.8 | 5.008 | 3.155 | 2.735 | 6.897 | 1.566 | 89.490 | 0.222 | −0.144 | 9.842 | −0.352 | −0.035 | 0.318 |
| Q3 | 430.5 | 6.000 | 4.000 | 3.000 | 8.000 | 2.586 | 103.660 | 0.236 | −0.017 | 8.111 | −0.331 | −0.008 | 0.332 |
| Max | 753.8 | 16.000 | 6.000 | 9.000 | 16.000 | 6.598 | 234.780 | 0.535 | 0.488 | 284.562 | −0.286 | 0.047 | 0.386 |
| Inactives | |||||||||||||
| Min | 128.2 | 1.000 | 0.000 | 0.000 | 1.000 | −2.485 | 3.240 | 0.142 | −1.281 | 0.629 | −0.490 | −0.154 | 0.242 |
| Q1 | 238.4 | 3.000 | 2.000 | 1.000 | 4.000 | 0.848 | 47.720 | 0.193 | −0.172 | 2.890 | −0.344 | −0.022 | 0.310 |
| Median | 303.9 | 4.000 | 2.000 | 2.000 | 5.000 | 1.806 | 72.350 | 0.209 | −0.097 | 3.961 | −0.338 | −0.005 | 0.331 |
| Mean | 315.1 | 4.605 | 2.609 | 2.375 | 4.991 | 1.859 | 72.002 | 0.213 | −0.119 | 4.443 | −0.337 | −0.007 | 0.331 |
| Q3 | 359.5 | 6.000 | 3.000 | 3.000 | 6.000 | 2.949 | 88.840 | 0.231 | −0.048 | 5.262 | −0.329 | 0.011 | 0.347 |
| Max | 1,174.6 | 36.000 | 6.000 | 11.000 | 25.000 | 7.528 | 351.810 | 0.346 | 0.139 | 42.433 | −0.290 | 0.100 | 0.414 |
Abbreviations: ALogP, Ghose-Crippen octanol-water partition coefficient; HOMO, highest occupied molecular orbital; HOMO-LUMO, energy gap between the HOMO and LUMO states; LUMO, lowest unoccupied molecular orbital; Max, maximum; Min, minimum; MW, molecular weight; nCIC, number of rings; nHAcc, number of hydrogen bond acceptors; nHDon, number of hydrogen bond donors; Q1, first quartile; Q3, third quartile; Qm, mean absolute charge; RBN, rotatable bond number; TPSA, topological polar surface area.