Table S1. Optimization and various parameters of the synthesized compounds as in table 2, entry 1–30.
Compound / Single point energy(kcal/mol) / Optimization Energy
(kcal/mol) / Partition Functions / Thermodynamic properties / (QSAR)
Vibrational / Rotational / Total E (Kcal/mol) / Entropy
(Kcal/mol/deg) / Total Free E (Kcal/mol) / H (Kcal/mol/deg) / Surface area (A0)2 / H E (Kcal/mol) / Log P / Refractivity (A0)3 / Polarizability
(A0)3
5aa / 24116.2146 / 48.534 / 139.971 / 4.3466 / 178.457 / 0.1017 / 148.035 / 0.0398 / 572.00 / -5.25 / -0.91 / 87.81 / 30.48
5ab / 24715.590 / 48.360 / 380.324 / 5.1196 / 183.503 / 0.1058 / 151.744 / 0.04258 / 533.01 / -5.30 / -1.29 / 87.48 / 30.55
5ac / 24715.590 / 48.360 / 380.324 / 5.1196 / 183.503 / 0.1058 / 151.744 / 0.04258 / 533.01 / -5.30 / -1.29 / 87.48 / 30.55
5ad / 24591.282 / 48.238 / 728.795 / 6.593 / 182.281 / 0.1086 / 149.682 / 0.04361 / 586.70 / -5.31 / -1.02 / 93.41 / 32.87
5ae / 24476.822 / 48.187 / 1158.25 / 8.996 / 181.9 / 0.111 / 148.59 / 0.0440 / 595.61 / -5.31 / -0.75 / 96.23 / 33.57
5af / 24855.195 / 48.391 / 385.489 / 5.222 / 183.269 / 0.106 / 151.462 / 0.0428 / 558.88 / -11.10 / -1.84 / 90.72 / 31.51
5ag / 24587.167 / 48.223 / 681.036 / 6.959 / 182.265 / 0.108 / 149.668 / 0.0436 / 586.68 / -5.28 / -1.02 / 93.41 / 32.87
5ah / 24473.235 / 48.161 / 1056.09 / 9.682 / 181.879 / 0.111 / 148.575 / 0.04405 / 595.51 / -5.27 / -0.75 / 96.23 / 33.57
5ai / 24831.926 / 48.4116 / 423.757 / 5.718 / 182.981 / 0.106 / 150.99 / 0.043 / 564.67 / -5.29 / -1.40 / 88.82 / 30.85
5aj / 24711.186 / 48.344 / 357.734 / 5.258 / 183.488 / 0.1057 / 151.75 / 0.0425 / 533.02 / -5.27 / -1.29 / 87.47 / 30.55
5ak / 24846.415 / 48.2351 / 336.078 / 5.083 / 483.099 / 0.1057 / 151.376 / 0.04285 / 554.88 / -10.44 / -1.84 / 90.72 / 31.51
5al / 25186.539 / 48.0459 / 1878.86 / 8.0828 / 187.213 / 0.1128 / 153.37 / 0.0463 / 547.67 / -5.33 / -1.40 / 93.06 / 32.94
5am / 25072.61 / 47.9835 / 2958.85 / 1.116 / 186.821 / 0.1151 / 152.263 / 0.0468 / 556.52 / -5.33 / -1.13 / 95.88 / 33.64
5an / 25431.302 / 48.2360 / 1170.13 / 6.6778 / 187.935 / 0.1108 / 154.692 / 0.09749 / 525.62 / -5.34 / -1.78 / 88.48 / 30.92
5ao / 25445.790 / 48.0593 / 906.495 / 5.966 / 188.045 / 0.1098 / 155.092 / 0.0456 / 515.89 / -10.49 / -2.22 / 90.38 / 31.58
5ap / 25310.561 / 48.1680 / 990.619 / 6.1546 / 188.436 / 0.1099 / 155.442 / 0.0453 / 493.96 / -5.32 / -1.67 / 87.13 / 30.62
5aq / 25310.561 / 48.1680 / 990.619 / 6.1546 / 188.436 / 0.1099 / 155.442 / 0.0453 / 493.96 / -5.32 / -1.67 / 87.13 / 30.62
5ar / 24774.42 / 48.3656 / 5625.1 / 2.0481 / 186.958 / 0.1193 / 151.16 / 0.0472 / 490.36 / -5.35 / -2.36 / 87.68 / 30.62
5as / 25310.56 / 48.1680 / 990.619 / 6.1546 / 188.436 / 0.1099 / 155.442 / 0.04535 / 493.96 / -5.32 / -1.67 / 87.13 / 30.62
5at / 25307.440 / 47.9656 / 878.59 / 5.86823 / 188.224 / 0.1096 / 155.328 / 0.0453 / 491.26 / -5.24 / -1.67 / 87.13 / 30.62
5au / 25062.2318 / 47.922 / 3666.53 / 1.0220 / 155.998 / 0.1155 / 151.32 / 0.0474 / 601.30 / -5.34 / -1.13 / 99.00 / 35.25
5av / 24948.3026 / 47.859 / 5868.09 / 1.39694 / 185.605 / 0.1179 / 150.215 / 0.0478 / 610.16 / -5.34 / -0.85 / 101.820 / 35.95
5aw / 25186.254 / 48.0453 / 1927.08 / 7.86592 / 187.219 / 0.1127 / 153.382 / 0.0438 / 547.67 / -5.33 / -1.40 / 93.06 / 32.94
5ax / 25186.254 / 48.0453 / 1927.08 / 7.86592 / 187.219 / 0.1127 / 153.382 / 0.0438 / 547.67 / -5.33 / -1.40 / 93.06 / 32.94
5ay / 25321.483 / 47.9367 / 1767.37 / 7.65492 / 186.833 / 0.1126 / 153.025 / 0.0466 / 569.61 / -10.50 / -1.94 / 96.31 / 33.89
5az / 24947.771 / 47.870 / 6098.60 / 1.3730 / 185.617 / 0.11800 / 150.215 / 0.04783 / 610.19 / -5.34 / -0.85 / 101.82 / 35.95
5ba / 24833.842 / 47.806 / 10261.8 / 1.8602 / 185.218 / 0.12045 / 149.083 / 0.0482 / 619.06 / -5.34 / -0.58 / 104.64 / 36.65
5bb / 24519.696 / 48.1989 / 27451.3 / 3.66478 / 185.323 / 0.12525 / 147.746 / 0.0487 / 551.65 / -5.34 / -1.82 / 96.43 / 36.64
5bc / 25071.794 / 47.993 / 3148.01 / 1.0664 / 186.838 / 0.1152 / 152.277 / 0.04681 / 556.94 / -5.33 / -1.13 / 95.88 / 33.64
5bd / 25207.023 / 47.8857 / 2871.95 / 1.0419 / 186.452 / 0.1150 / 151.923 / 0.0470 / 578.50 / -10.50 / -1.67 / 99.13 / 34.59
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