Table 2.
Exploratory data analysis of subclasses of actives (I and II) using the six-term descriptive statistics
| Statistics | MW | RBN | nCIC | nHDon | nHAcc | ALogP | TPSA | Qm | Energy | Dipole moment | HOMO | LUMO | HOMO–LUMO |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Actives I | |||||||||||||
| 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 | 333.5 | 3.000 | 3.000 | 2.000 | 5.000 | 0.637 | 73.250 | 0.203 | −0.264 | 3.998 | −0.353 | −0.036 | 0.303 |
| Median | 381.0 | 5.000 | 3.000 | 3.000 | 7.000 | 1.587 | 85.250 | 0.219 | −0.133 | 5.675 | −0.343 | −0.023 | 0.317 |
| Mean | 381.9 | 5.000 | 3.103 | 2.636 | 6.961 | 1.585 | 89.980 | 0.224 | −0.154 | 7.976 | −0.350 | −0.029 | 0.320 |
| Q3 | 429.4 | 6.000 | 4.000 | 3.000 | 8.000 | 2.577 | 104.670 | 0.237 | −0.041 | 7.635 | −0.331 | −0.006 | 0.334 |
| Max | 753.8 | 16.000 | 6.000 | 9.000 | 16.000 | 6.598 | 234.780 | 0.535 | 0.488 | 80.233 | −0.286 | 0.047 | 0.386 |
| Actives II | |||||||||||||
| Min | 202.4 | 2.000 | 1.000 | 1.000 | 3.000 | −2.163 | 47.950 | 0.162 | −0.695 | 1.035 | −0.492 | −0.155 | 0.243 |
| Q1 | 375.5 | 4.000 | 3.000 | 3.000 | 5.000 | 0.350 | 69.460 | 0.200 | −0.216 | 4.861 | −0.411 | −0.127 | 0.293 |
| Median | 403.4 | 5.000 | 3.000 | 3.000 | 6.000 | 1.504 | 84.660 | 0.210 | −0.034 | 7.328 | −0.349 | −0.035 | 0.305 |
| Mean | 407.0 | 5.052 | 3.431 | 3.263 | 6.557 | 1.463 | 86.870 | 0.217 | −0.093 | 19.814 | −0.367 | −0.062 | 0.304 |
| Q3 | 435.4 | 6.000 | 4.000 | 4.000 | 8.000 | 2.641 | 101.040 | 0.224 | 0.068 | 33.395 | −0.332 | −0.023 | 0.316 |
| Max | 658.7 | 16.000 | 6.000 | 7.000 | 14.000 | 4.985 | 188.480 | 0.390 | 0.271 | 284.562 | −0.307 | 0.037 | 0.386 |
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.