Table 2.
Selected molecular parameters obtained by B3LYP/6-31G∗∗ for anticancer.
| Comp | HOMO | LUMO | BG | SE | η | μ | MW | Ovality | Log P |
|---|---|---|---|---|---|---|---|---|---|
| L1 | -5.57 | -1.99 | 3.58 | -44.98 | 1.79 | -3.78 | 540.051 | 1.73 | 6.25 |
| L2 | -6.25 | -2.04 | 4.21 | -26.52 | 2.105 | -4.145 | 578.022 | 1.74 | 7.3 |
| L3 | -6.03 | -1.85 | 4.18 | -35.28 | 2.09 | -3.94 | 544.47 | 1.71 | 6.94 |
| L4 | -5.94 | -1.92 | 4.02 | -33.58 | 2.01 | -3.93 | 544.47 | 1.72 | 6.94 |
| L5 | -6.08 | -1.98 | 4.1 | -32.3 | 2.05 | -4.03 | 544.47 | 1.71 | 6.94 |
| L6 | -5.71 | -1.93 | 3.78 | -40.76 | 1.89 | -3.82 | 540.051 | 1.72 | 6.25 |
| L7 | -6.16 | -1.95 | 4.21 | -44.86 | 2.105 | -4.055 | 524.052 | 1.71 | 6.87 |
| L8 | -6.14 | -2.01 | 4.13 | -54.69 | 2.065 | -4.075 | 557.038 | 1.72 | 6.02 |
| L9 | -6.21 | -2.04 | 4.17 | -33.81 | 2.085 | -4.125 | 528.015 | 1.68 | 6.54 |
| L10 | -5.91 | -1.93 | 3.98 | -30.05 | 1.99 | -3.92 | 528.015 | 1.7 | 6.54 |
| L11 | -5.88 | -1.9 | 3.98 | -32.44 | 1.99 | -3.89 | 524.052 | 1.71 | 6.87 |
| L12 | -6.08 | -1.94 | 4.14 | -38.16 | 2.07 | -4.01 | 503.634 | 1.72 | 6.79 |
| L13 | -6.08 | -1.96 | 4.12 | -33.14 | 2.06 | -4.02 | 524.052 | 1.71 | 6.87 |
| L14 | -5.81 | -1.9 | 3.91 | -34.87 | 1.955 | -3.855 | 524.052 | 1.71 | 6.87 |
| L15 | -5.68 | -1.71 | 3.97 | -31.22 | 1.985 | -3.695 | 566.133 | 1.78 | 8.1 |
| L16 | -5.83 | -1.93 | 3.9 | -27.49 | 1.95 | -3.88 | 566.133 | 1.77 | 8.1 |
| L17 | -5.85 | -1.99 | 3.86 | -38.92 | 1.93 | -3.92 | 538.07 | 1.75 | 7.35 |
| L18 | -5.79 | -2.06 | 3.73 | -40.61 | 1.865 | -3.925 | 614.13 | 1.81 | 6.49 |
| L19 | -5.95 | -2.02 | 3.93 | -38.49 | 1.965 | -3.985 | 558.497 | 1.75 | 7.42 |
| L20 | -5.96 | -2.18 | 3.78 | -39.98 | 1.89 | -4.07 | 602.948 | 1.74 | 7.69 |
∗Comp: compound, HOMO: highest occupied molecular orbital, LUMO: lowest unoccupied molecular orbital, BG: band gap, SE: solvation energy, η: chemical hardness, μ: chemical potential, MW: molecular weight, LogP: hydrophobicity, DM: dipole moment.