| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)sc(n2)N3[C@@H](C(=C(C3=O)[O-])C(=O)c4ccc(cc4)F)c5ccc(c(c5)OC)O)C |
| Molar mass | 503.1077 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.51302 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.448315 |
| InChI | InChI=1/C27H20FN2O5S/c1-13-10-14(2)22-20(11-13)36-27(29-22)30-23(16-6-9-18(31)19(12-16)35-3)21(25(33)26(30)34)24(32)15-4-7-17(28)8-5-15/h4-12,23,31H,1-3H3/t23-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2013.839837 |
| Input SMILES | COc1cc(ccc1O)[C@H]1N(c2sc3c(n2)c(C)cc(c3)C)C(=O)C(=C1C(=O)c1ccc(cc1)F)[O-] |
| Number of orbitals | 584 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C27H20FN2O5S/c1-13-10-14(2)22-20(11-13)36-27(29-22)30-23(16-6-9-18(31)19(12-16)35-3)21(25(33)26(30)34)24(32)15-4-7-17(28)8-5-15/h4-12,23,31H,1-3H3/t23-/m1/s1 |
| Total Energy | -2013.809553 |
| Entropy | 3.250243D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2013.808609 |
| Standard InChI Key | InChIKey=YBJQWLLSBCYLLU-HSZRJFAPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@@H]2[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C(=O)N2C4=N[C]5[C](C)[CH][C](C)[CH][C]5S4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1O)[C@H]1N(C2=N[C]3[C]([CH][C]([CH][C]3C)C)S2)C(=O)[C]([C]1[C](=O)[C]1[CH][CH][C]([CH][CH]1)F)=O |
| Gibbs energy | -2013.905515 |
| Thermal correction to Energy | 0.4786 |
| Thermal correction to Enthalpy | 0.479544 |
| Thermal correction to Gibbs energy | 0.382638 |
