compound log (1/cPb18) log (1/cPb03) log (1/cPb01) log (1/cPb339) ΔEHOMO-LUMO + /eV m/D LogP polarizability Å3 volume/ Å3 SA/Å2 ΔHf
kcal/mol
1 -1.494 -1.494 -1.796 -1.796 8.64 4.27 2.17 27.01 749.17 378.21 -53.39
2 -1.796 -1.494 -2.097 -2.398 8.47 8.59 1.45 28.33 788.71 389.21 -135.69
3 -1.796 -0.279 -2.097 -2.097 8.45 7.19 2.17 32.09 868.97 427.31 -135.74
4 -2.699 -1.796 - - 8.30 7.42 1.73 30.17 844.10 422.51 -129.55
5 -1.796 -0.892 -2.097 -2.097 8.42 7.06 2.58 33.93 901.74 447.00 -135.16
6 -1.494 -1.193 -2.097 -1.796 8.30 7.47 2.93 35.67 1006.37 532.34 -143.46
7 -2.699 -2.398 - - 8.39 6.99 2.75 33.06 897.09 447.40 -130.97
8 -2.699 -1.494 - - 8.33 9.40 1.59 34.57 987.55 477.63 -201.72
* dipole moment
** Surface Area
Table 2: Antifungal activity (μg/ml) of phebalosin and their compounds derivatives against clinical isolates of Paracoccidioides brasiliensis and descriptors obtained from HF/6-31G** electronic structure calculations (ab initio method of Quantum Chemistry, 298 K, in a vacuum).