Table 3.
Calculated descriptors values and observed activity.
| EVDW | LogP | αe | IB | WI | Pc | MW | MV | EGap | ω | EHOMO | ELUMO | χ | μ | η | pIC50 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 0.23 | 1.37 | 17.85 | 16816 | 140 | 378.20 | 217.99 | 152.2 | 4.32 | 5.73 | -7.13 | -2.82 | 4.97 | -4.97 | 3.90 | 8.87 |
| 2 | 0.32 | 1.31 | 23.16 | 55529 | 351 | 482.30 | 220.07 | 180 | 4.61 | 4.86 | -7.04 | -2.43 | 4.74 | -4.74 | 3.58 | 8.64 |
| 3 | 0.72 | 2.75 | 36.92 | 357864 | 1257 | 667.70 | 324.10 | 247 | 3.15 | 6.51 | -6.10 | -2.95 | 4.53 | -4.53 | 3.74 | 8.28 |
| 4 | 0.74 | 3.25 | 38.68 | 443941 | 1437 | 698.80 | 338.12 | 262.2 | 3.07 | 6.39 | -5.97 | -2.89 | 4.43 | -4.43 | 3.66 | 8.28 |
| 5 | 0.73 | 3.46 | 38.75 | 1048196 | 1437 | 696.60 | 358.07 | 256.3 | 3.15 | 7.01 | -6.27 | -3.12 | 4.70 | -4.70 | 3.91 | 9.49 |
| 6 | 0.83 | 2.67 | 39.23 | 548184 | 1641 | 718.00 | 354.12 | 268.7 | 2.90 | 6.39 | -5.75 | -2.85 | 4.30 | -4.30 | 3.58 | 8.90 |
| 7 | 1.57 | 4.90 | 52.52 | 1025259 | 2696 | 905.70 | 459.12 | 327.9 | 3.06 | 6.10 | -5.85 | -2.79 | 4.32 | -4.32 | 3.55 | 8.33 |
| 8 | 1.60 | 5.40 | 54.27 | 1189694 | 2953 | 936.80 | 473.13 | 343 | 3.02 | 6.08 | -5.80 | -2.77 | 4.28 | -4.28 | 3.53 | 8.11 |
| 9 | 1.59 | 5.61 | 54.34 | 1189694 | 2953 | 934.60 | 493.08 | 337.1 | 3.09 | 6.41 | -6.00 | -2.91 | 4.45 | -4.45 | 3.68 | 10.10 |
| 10 | 1.69 | 4.82 | 54.83 | 1381564 | 3243 | 956.00 | 489.13 | 349.5 | 2.98 | 6.03 | -5.73 | -2.75 | 4.24 | -4.24 | 3.49 | 8.90 |
| 11 | 0.92 | 5.43 | 43.94 | 565181 | 1760 | 829.70 | 393.10 | 300.1 | 3.50 | 3.78 | -5.39 | -1.89 | 3.64 | -3.64 | 2.76 | 8.44 |
| 12 | 0.83 | 4.67 | 42.71 | 565181 | 1760 | 806.60 | 395.08 | 277.1 | 3.48 | 3.93 | -5.44 | -1.96 | 3.70 | -3.70 | 2.83 | 9.38 |
| 13 | 1.23 | 6.80 | 51.77 | 1048196 | 2756 | 963.50 | 455.11 | 344.3 | 3.48 | 3.83 | -5.39 | -1.91 | 3.65 | -3.65 | 2.78 | 8.88 |
| 14 | 1.24 | 7.51 | 53.71 | 1217615 | 3022 | 1000.60 | 489.07 | 356.3 | 3.50 | 4.05 | -5.51 | -2.01 | 3.76 | -3.76 | 2.89 | 9.64 |
| 15 | 0.82 | 3.61 | 36.79 | 332448 | 1167 | 716.40 | 322.11 | 270.1 | 3.84 | 5.39 | -6.47 | -2.63 | 4.55 | -4.55 | 3.59 | 8.20 |
| 16 | 0.84 | 4.32 | 38.73 | 411602 | 1332 | 753.50 | 356.08 | 282.1 | 3.83 | 5.80 | -6.63 | -2.80 | 4.71 | -4.71 | 3.76 | 9.59 |
| 17 | 0.93 | 3.52 | 39.44 | 508042 | 1521 | 775.00 | 352.13 | 294.1 | 3.51 | 5.36 | -6.09 | -2.58 | 4.34 | -4.34 | 3.46 | 8.62 |
| 18 | 0.67 | 3.99 | 39.94 | 326194 | 1270 | 751.50 | 354.09 | 276.2 | 3.52 | 4.06 | -5.54 | -2.02 | 3.78 | -3.78 | 2.90 | 8.08 |
| 19 | 0.68 | 4.70 | 41.88 | 399857 | 1442 | 788.60 | 388.05 | 288.1 | 3.57 | 4.30 | -5.70 | -2.13 | 3.92 | -3.92 | 3.03 | 9.32 |
| 20 | 0.78 | 3.93 | 42.59 | 489129 | 1639 | 810.10 | 384.10 | 300.2 | 3.45 | 4.04 | -5.46 | -2.01 | 3.73 | -3.73 | 2.87 | 8.62 |
| 21 | 1.42 | 4.28 | 49.88 | 890240 | 2487 | 881.40 | 426.15 | 324.5 | 3.73 | 4.23 | -5.84 | -2.11 | 3.97 | -3.97 | 3.04 | 8.28 |
| 22 | 1.45 | 4.78 | 51.63 | 1041253 | 2741 | 912.50 | 440.17 | 339.7 | 3.70 | 4.14 | -5.77 | -2.06 | 3.91 | -3.91 | 2.99 | 8.46 |
| 23 | 1.44 | 5.00 | 51.70 | 1041253 | 2741 | 910.30 | 460.11 | 333.8 | 3.74 | 4.63 | -6.03 | -2.29 | 4.16 | -4.16 | 3.23 | 9.34 |
| 24 | 1.54 | 4.20 | 52.18 | 1217953 | 3027 | 931.70 | 456.16 | 346.1 | 3.64 | 4.10 | -5.69 | -2.04 | 3.86 | -3.86 | 2.95 | 8.49 |
| 25 | 1.44 | 5.00 | 51.70 | 1037088 | 2730 | 910.30 | 460.11 | 333.8 | 3.68 | 4.65 | -5.98 | -2.30 | 4.14 | -4.14 | 3.22 | 8.94 |
| 26 | 1.47 | 5.49 | 53.45 | 1206190 | 2997 | 941.30 | 474.13 | 349 | 3.65 | 4.57 | -5.90 | -2.26 | 4.08 | -4.08 | 3.17 | 8.46 |
| 27 | 1.46 | 5.71 | 53.52 | 1206190 | 2997 | 939.10 | 494.07 | 343.1 | 3.69 | 5.05 | -6.17 | -2.47 | 4.32 | -4.32 | 3.40 | 9.55 |
| 28 | 1.56 | 4.91 | 54.00 | 1403224 | 3297 | 960.50 | 490.12 | 355.4 | 3.59 | 4.53 | -5.82 | -2.24 | 4.03 | -4.03 | 3.13 | 8.86 |
| 29 | 1.54 | 4.20 | 52.18 | 1403224 | 3005 | 931.70 | 456.16 | 346.1 | 3.73 | 4.06 | -5.76 | -2.03 | 3.89 | -3.89 | 2.96 | 8.37 |
| 30 | 1.56 | 4.70 | 53.93 | 1209134 | 3286 | 962.80 | 470.18 | 361.3 | 3.71 | 3.96 | -5.69 | -1.98 | 3.83 | -3.83 | 2.90 | 8.08 |
| 31 | 1.56 | 4.91 | 54.00 | 1398566 | 3286 | 960.50 | 490.12 | 355.4 | 3.72 | 4.45 | -5.93 | -2.21 | 4.07 | -4.07 | 3.14 | 8.88 |
| 32 | 1.66 | 4.12 | 54.48 | 1398566 | 3601 | 981.90 | 486.17 | 367.8 | 3.66 | 3.91 | -5.62 | -1.95 | 3.78 | -3.78 | 2.87 | 8.42 |
| 33 | 1.01 | 3.38 | 41.94 | 1618347 | 1739 | 802.80 | 379.14 | 294.9 | 3.31 | 4.40 | -5.47 | -2.16 | 3.81 | -3.81 | 2.99 | 8.27 |
| 34 | 1.03 | 4.14 | 43.88 | 558287 | 1946 | 839.90 | 413.10 | 306.9 | 3.34 | 4.65 | -5.61 | -2.27 | 3.94 | -3.94 | 3.11 | 8.97 |
| 35 | 1.04 | 3.88 | 43.86 | 669086 | 1946 | 841.10 | 393.15 | 311.2 | 3.30 | 4.33 | -5.43 | -2.13 | 3.78 | -3.78 | 2.96 | 8.25 |
| 36 | 1.13 | 3.38 | 44.59 | 669086 | 2181 | 861.40 | 409.15 | 318.9 | 3.29 | 4.32 | -5.42 | -2.13 | 3.77 | -3.77 | 2.95 | 8.73 |
| 37 | 0.76 | 1.80 | 40.83 | 801064 | 1613 | 799.50 | 374.12 | 274.6 | 4.01 | 3.80 | -5.90 | -1.90 | 3.90 | -3.90 | 2.90 | 8.14 |
| 38 | 0.64 | 1.66 | 40.01 | 516572 | 1613 | 786.70 | 375.10 | 268.4 | 4.17 | 4.16 | -6.25 | -2.08 | 4.17 | -4.17 | 3.12 | 8.55 |
| 39 | 0.78 | 2.51 | 42.75 | 516572 | 1803 | 836.60 | 408.08 | 285.4 | 4.05 | 4.05 | -6.07 | -2.02 | 4.05 | -4.05 | 3.04 | 8.99 |
| 40 | 0.66 | 2.37 | 41.92 | 618482 | 1803 | 823.90 | 409.07 | 279.2 | 4.20 | 4.41 | -6.41 | -2.20 | 4.31 | -4.31 | 3.25 | 9.55 |
| 41 | 0.88 | 1.72 | 43.36 | 618482 | 2021 | 858.10 | 404.13 | 296.3 | 3.92 | 3.75 | -5.79 | -1.87 | 3.83 | -3.83 | 2.85 | 8.47 |
| 42 | 0.76 | 1.57 | 42.53 | 740649 | 2021 | 845.40 | 405.12 | 290.1 | 4.03 | 4.10 | -6.08 | -2.05 | 4.06 | -4.06 | 3.06 | 8.85 |
| 43 | 0.73 | 2.55 | 41.59 | 740649 | 1613 | 807.40 | 373.14 | 276.1 | 3.56 | 3.73 | -5.42 | -1.86 | 3.64 | -3.64 | 2.75 | 8.20 |
| 44 | 0.68 | 2.25 | 40.76 | 516572 | 1613 | 794.70 | 374.12 | 269.9 | 3.72 | 3.93 | -5.68 | -1.96 | 3.82 | -3.82 | 2.89 | 9.09 |
| 45 | 0.75 | 3.26 | 43.50 | 516572 | 1803 | 844.50 | 407.10 | 286.9 | 3.60 | 3.99 | -5.59 | -1.99 | 3.79 | -3.79 | 2.89 | 9.24 |
| 46 | 0.70 | 2.96 | 42.68 | 618482 | 1803 | 831.80 | 408.08 | 280.7 | 3.76 | 4.19 | -5.85 | -2.09 | 3.97 | -3.97 | 3.03 | 9.49 |
| 47 | 0.85 | 2.47 | 44.11 | 618482 | 2021 | 866.00 | 403.15 | 297.8 | 3.55 | 3.68 | -5.39 | -1.84 | 3.61 | -3.61 | 2.73 | 8.19 |
| 48 | 0.79 | 2.17 | 43.29 | 740649 | 2021 | 853.30 | 404.13 | 291.6 | 3.71 | 3.87 | -5.65 | -1.93 | 3.79 | -3.79 | 2.86 | 8.68 |