Table 4 Physicochemical descriptors of the molecules. Hardness (ƞ), Softness (S), Electronegativity (χ), Mean energy (μ), and Electrophilicity index(ω).
PubChem CID | EHOMO | ELUMO | EGap | (ƞ) | (S) | (χ) | (μ) | (ω) |
|---|---|---|---|---|---|---|---|---|
5280443 | -6.41 | -2.39 | 4.02 | 2.01 | 1.005 | 4.4 | -4.4 | 4.82 |
5281612 | -6.23 | -2.41 | 3.82 | 1.91 | 0.955 | 4.32 | -4.32 | 4.89 |
124211 | -5.84 | -1.57 | 4.27 | 2.135 | 1.0675 | 3.705 | -3.705 | 3.21 |
5280863 | -6.24 | -2.35 | 3.89 | 1.945 | 0.9725 | 4.295 | -4.295 | 4.74 |
5281666 | -6.04 | -2.47 | 3.57 | 1.785 | 0.8925 | 4.255 | -4.255 | 5.07 |
5280442 | -6.36 | -2.38 | 3.98 | 1.99 | 0.995 | 4.37 | -4.37 | 4.80 |
8468 | -6.7 | -1.79 | 4.91 | 2.455 | 1.2275 | 4.245 | -4.245 | 3.67 |
10742 | -6.31 | -1.8 | 4.51 | 2.255 | 1.1275 | 4.055 | -4.055 | 3.65 |
5280536 | -6.34 | -2.43 | 3.91 | 1.955 | 0.9775 | 4.385 | -4.385 | 4.92 |
6199 | -6.29 | -2.3 | 3.99 | 1.995 | 0.9975 | 4.295 | -4.295 | 4.62 |
638309 | -6.59 | -2.32 | 4.27 | 2.135 | 1.0675 | 4.455 | -4.455 | 4.65 |
5281701 | -6.32 | -2.44 | 3.88 | 1.94 | 0.97 | 4.38 | -4.38 | 4.94 |
76286825 (Control Drug) | -5.92 | -2.75 | 3.17 | 1.585 | 0.7925 | 4.335 | -4.335 | 5.93 |
