Table 1 Energetic parameters and quantum chemical descriptors for all compounds by using DFT /B3LYP/SVP method in both gas and in solvent (methanol).
From: Identification of potent inhibitors of NEK7 protein using a comprehensive computational approach
Code | Gas | Methanol | ||||
|---|---|---|---|---|---|---|
Optimization energy (hatree) | Polarizability a.u (α) | Dipole moment (Debye) | Optimization energy (hatree) | Polarizability a.u (α) | Dipole moment (Debye) | |
M1 | − 1729.47 | 307.65 | 4.7185 | − 1733.80 | 386.54 | 4.6784 |
M2 | − 1690.26 | 295.88 | 3.6836 | − 1694.52 | 370.69 | 4.6750 |
M3 | − 1806.52 | 326.91 | 15.220 | − 1811.18 | 410.64 | 4.6946 |
M4 | − 1846.78 | 325.99 | 4.2327 | − 1846.85 | 423.65 | 11.901 |
M5 | − 1841.83 | 338.56 | 3.0369 | − 1846.84 | 427.11 | 4.3704 |
M6 | − 1841.91 | 344.24 | 2.5975 | − 1846.85 | 432.95 | 4.6478 |
M7 | − 1881.07 | 350.22 | 3.7622 | − 1886.13 | 441.32 | 4.5226 |
M8 | − 1881.14 | 358.28 | 2.6269 | − 1886.13 | 448.97 | 4.7564 |
M9 | − 1881.07 | 351.64 | 3.6355 | − 1886.13 | 443.31 | 3.5743 |
M10 | − 1886.08 | 347.30 | 5.0251 | − 1886.15 | 448.42 | 8.7084 |
M11 | − 1881.07 | 352.88 | 2.5585 | − 1886.14 | 444.23 | 4.3105 |
M12 | − 1880.89 | 350.27 | 3.8524 | − 1886.14 | 442.80 | 3.9705 |
M13 | − 1880.96 | 358.78 | 3.7244 | − 1886.14 | 450.77 | 5.0522 |
M14 | − 1802.67 | 330.53 | 3.3577 | − 1807.55 | 415.91 | 4.3180 |
M15 | − 1886.08 | 339.73 | 4.6083 | − 1886.15 | 443.93 | 6.2092 |
Dabrafenib | − 2407.20 | 319.25 | 6.6827 | − 2407.22 | 434.53 | 9.1625 |
