Table 1.
Descriptors most relevant for the principal component analysis.
| Compounds | HE (kcal/mol) | LogP | DMT (Debye) | GAP (eV) | 1/η (eV) |
|---|---|---|---|---|---|
| 1 | −40.230 | −5.100 | 2.1057 | 0.462 | 4.3285 |
| 2 | −31.530 | −4.010 | 6.6104 | 0.447 | 4.4653 |
| 3 | −42.990 | −5.480 | 5.7241 | 0.194 | 10.2795 |
| 4 | −39.770 | −5.100 | 6.6674 | 0.469 | 4.2559 |
| 5 | −42.959 | −5.480 | 5.6174 | 0.568 | 3.5167 |
| 6 | −37.220 | −4.690 | 6.3514 | 0.186 | 10.6985 |
| 7 | −49.340 | −5.910 | 4.8393 | 0.064 | 30.8818 |
| 8 | 0.250 | 8.090 | 1.5464 | 6.817 | 0.2934 |
| 9 | −3.510 | 7.260 | 2.3235 | 6.643 | 0.3010 |
| 10 | −0.640 | 8.030 | 1.5438 | 7.071 | 0.2828 |
| 11 | −25.049 | −2.090 | 3.7109 | 1.474 | 1.3568 |
| 12 | −1.060 | 2.530 | 1.7570 | 0.185 | 10.7611 |
HE: Hydration energy; LogP: lipophilicity coefficient; DMT: Dipole moment total; 1/η: molecular softness; GAP: stability measure.