Table 2.
Values of the calculated descriptors and the antioxidant activity of Schiff bases (SBs). BDE, bond dissociation enthalpy; IP, ionization potential; EA, electron affinity; S, softness; A, surface area of the molecule; V, volume; M, molecular weight.
| SBs | BDE | BDEd | IPd | IP | EA | χ | η | S | ω | α | μ | A | V | M | logP | nOH | SD | ΔG | log(1/IC50) | Activity |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | 83.8 | 88.70 | 6.50 | 6.75 | 2.65 | 4.70 | 4.10 | 0.12 | 2.70 | 307.81 | 10.12 | 346.83 | 368.85 | 270 | 2.87 | 1 | 0.27 | 7.5 | −0.05 | Active |
| 2 | 87.1 | 112.10 | 7.10 | 6.87 | 2.67 | 4.77 | 4.20 | 0.12 | 2.71 | 305.92 | 8.13 | 349.44 | 369.86 | 270 | 2.87 | 1 | 0.37 | 10.8 | 0.04 | Active |
| 3 | 83.2 | 86.10 | 6.40 | 6.62 | 2.54 | 4.58 | 4.07 | 0.12 | 2.58 | 311.99 | 7.65 | 350.17 | 371.21 | 270 | 2.87 | 1 | 0.32 | 6.8 | −0.19 | Active |
| 4 | 77.5 | 76.70 | 6.50 | 6.76 | 2.64 | 4.70 | 4.12 | 0.12 | 2.68 | 314.16 | 9.14 | 356.43 | 379.80 | 286 | 2.58 | 2 | 0.31 | 1.5 | −0.66 | Active |
| 5 | 82.2 | 94.10 | 6.40 | 6.50 | 2.52 | 4.51 | 3.97 | 0.13 | 2.56 | 320.20 | 12.12 | 358.17 | 381.33 | 286 | 2.58 | 2 | 0.25 | 5.7 | −0.47 | Active |
| 6 | 78.8 | 68.80 | 6.20 | 6.52 | 2.69 | 4.60 | 3.84 | 0.13 | 2.76 | 315.42 | 11.00 | 359.45 | 382.83 | 286 | 2.58 | 2 | 0.31 | 2.3 | −0.04 | Active |
| 7 | 76.1 | 75.90 | 6.20 | 6.52 | 2.55 | 4.54 | 3.97 | 0.13 | 2.59 | 317.53 | 6.18 | 359.09 | 382.23 | 286 | 2.58 | 2 | 0.25 | 0.2 | −0.70 | Active |
| 8 | 86.6 | 107.90 | 7.10 | 6.92 | 2.68 | 4.80 | 4.24 | 0.12 | 2.72 | 312.67 | 8.92 | 361.32 | 383.45 | 286 | 2.58 | 2 | 0.34 | 10.3 | −0.04 | Active |
| 9 | 83 | 83.60 | 6.40 | 6.48 | 2.42 | 4.45 | 4.06 | 0.12 | 2.44 | 326.76 | 8.29 | 367.78 | 392.97 | 302 | 2.3 | 3 | 0.23 | 6.6 | −0.46 | Active |
| 10 | 72.3 | 76.60 | 6.20 | 6.51 | 2.57 | 4.54 | 3.94 | 0.13 | 2.62 | 325.00 | 5.73 | 368.00 | 393.67 | 302 | 2.3 | 3 | 0.27 | -2.7 | −0.52 | Active |
| 11 | 97.7 | - | - | 6.86 | 2.65 | 4.75 | 4.21 | 0.12 | 2.68 | 322.98 | 8.68 | 372.50 | 395.67 | 284 | 2.9 | 0 | 0.5 | 20.5 | >0.30 | Inactive |
| 12 | 95.6 | - | - | 6.56 | 2.54 | 4.55 | 4.02 | 0.12 | 2.58 | 330.86 | 7.50 | 373.23 | 397.38 | 284 | 2.9 | 0 | 0.46 | 18.5 | >0.30 | Inactive |
| 13 | 95.60 | - | - | 6.5 | 2.56 | 4.6 | 4 | 0.12 | 2.60 | 353.49 | 7.17 | 400.14 | 430.15 | 314 | 2.65 | 0 | 0.46 | 18.2 | 0.30 | Inactive |
| 14 | 97.7 | - | - | 6.86 | 2.65 | 4.75 | 4.21 | 0.12 | 2.69 | 346.83 | 7.67 | 404.68 | 433.54 | 314 | 2.65 | 0 | 0.5 | 20.4 | >0.30 | Inactive |
| 15 | 84.1 | 86.30 | 6.40 | 6.48 | 2.53 | 4.51 | 3.95 | 0.13 | 2.57 | 338.44 | 8.42 | 381.97 | 408.56 | 314 | 2.61 | 1 | 0.28 | 7.7 | −0.30 | Active |
| 16 | 79.2 | 91.80 | 6.10 | 6.49 | 2.67 | 4.58 | 3.82 | 0.13 | 2.75 | 331.70 | 10.35 | 382.84 | 408.79 | 314 | 2.61 | 1 | 0.31 | 0 | 0.00 | Active |
| 17 | 86 | 100.60 | 6.30 | 6.47 | 2.55 | 4.51 | 3.92 | 0.13 | 2.60 | 336.25 | 6.16 | 381.75 | 408.07 | 300 | 2.61 | 1 | 0.33 | 9.3 | −0.10 | Active |
| 18 | 82.2 | 86.80 | 6.40 | 6.74 | 2.63 | 4.68 | 4.10 | 0.12 | 2.67 | 341.29 | 6.44 | 373.11 | 399.32 | 349 | 3.66 | 1 | 0.26 | 6 | −0.66 | Active |
| 19 | 99 | - | - | 7.04 | 2.85 | 4.95 | 4.19 | 0.12 | 2.92 | 351.56 | 9.76 | 380.01 | 407.79 | 367 | 4.46 | 0 | 0.53 | 21 | >0.30 | Inactive |
| 20 | 97.4 | - | - | 6.93 | 2.66 | 4.79 | 4.26 | 0.12 | 2.70 | 297.87 | 10.32 | 346.15 | 367.00 | 272 | 3.29 | 0 | 0.49 | 20.4 | >0.30 | Inactive |
| 21 | 97.7 | - | - | 6.95 | 2.75 | 4.85 | 4.20 | 0.12 | 2.80 | 321.19 | 10.50 | 358.15 | 380.50 | 289 | 3.67 | 0 | 0.49 | 20.7 | >0.30 | Inactive |
| 22 | 97.80 | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | - | Inactive |
| 23 | 98.6 | - | - | 7.10 | 3.07 | 5.08 | 4.03 | 0.12 | 3.21 | 353.21 | 12.32 | 424.58 | 398.21 | 312 | 2.86 | 0 | 0.45 | 21.3 | >0.30 | Inactive |
| 24 | 99.6 | - | - | 7.25 | 3.83 | 5.54 | 3.41 | 0.15 | 4.50 | 350.66 | 14.25 | 368.39 | 393.25 | 299 | 3.11 | 0 | 0.5 | 21.2 | >0.30 | Inactive |
| 25 | 97.5 | - | - | 6.94 | 2.67 | 4.81 | 4.28 | 0.12 | 2.70 | 299.19 | 9.46 | 338.81 | 358.66 | 254 | 3.15 | 0 | 0.51 | 20.3 | >0.30 | Inactive |
| 26 | 98.4 | - | - | 7.15 | 2.86 | 5.00 | 4.29 | 0.12 | 2.92 | 291.63 | 11.56 | 334.13 | 352.57 | 255 | 2.7 | 0 | 0.57 | 20.8 | >0.30 | Inactive |
| 27 | 98.5 | - | - | 7.11 | 2.80 | 4.96 | 4.31 | 0.12 | 2.85 | 289.70 | 12.62 | 333.11 | 351.97 | 255 | 2.77 | 0 | 0.51 | 21.2 | >0.30 | Inactive |
| 28 | 99.4 | - | - | 7.26 | 2.97 | 5.12 | 4.29 | 0.12 | 3.05 | 289.74 | 11.55 | 333.31 | 352.15 | 255 | 2.77 | 0 | 0.54 | 21.7 | >0.30 | Inactive |
| 29 | 94.9 | - | - | 6.67 | 2.64 | 4.65 | 4.03 | 0.12 | 2.68 | 275.78 | 10.26 | 319.70 | 333.11 | 244 | 1.79 | 0 | 0.45 | 18 | >0.30 | Inactive |
| 30 | 95.1 | - | - | 6.72 | 2.73 | 4.73 | 3.99 | 0.13 | 2.80 | 297.67 | 10.09 | 328.48 | 346.48 | 260 | 2.13 | 0 | 0.44 | 18.2 | >0.30 | Inactive |