| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)sc(n2)c3ccc(cc3)N4C(=O)C[C@H](C4=O)[NH2+][C@@H](C)C56CC7CC(C5)CC(C7)C6 |
| Molar mass | 500.23717 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.55357 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.64021 |
| InChI | InChI=1/C30H34N3O2S/c1-17-3-8-24-26(9-17)36-28(32-24)22-4-6-23(7-5-22)33-27(34)13-25(29(33)35)31-18(2)30-14-19-10-20(15-30)12-21(11-19)16-30/h3-9,18-21,25H,10-16,31H2,1-2H3/t18-,19-,20+,21-,25+,30-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1865.667052 |
| Input SMILES | Cc1ccc2c(c1)sc(n2)c1ccc(cc1)N1C(=O)C[C@H](C1=O)[NH2+][C@H](C12CC3CC(C2)CC(C1)C3)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C30H34N3O2S/c1-17-3-8-24-26(9-17)36-28(32-24)22-4-6-23(7-5-22)33-27(34)13-25(29(33)35)31-18(2)30-14-19-10-20(15-30)12-21(11-19)16-30/h3-9,18-21,25H,10-16,31H2,1-2H3/t18-,19-,20+,21-,25+,30-/m0/s1 |
| Total Energy | -1865.638339 |
| Entropy | 3.173939D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1865.637395 |
| Standard InChI Key | InChIKey=GBENOVOMUHAPGG-LKZRKFOISA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2N=C(S[C]2[CH]1)[C]3[CH][CH][C]([CH][CH]3)N4C(=O)C[C@@H]([NH2][C@@H](C)C56CC7CC(CC(C7)C5)C6)C4=O |
| SMILES | C[C]1[CH][CH][C]2[C]([CH]1)SC(=N2)[C]1[CH][CH][C]([CH][CH]1)N1C(=O)C[C@H](C1=O)[NH2][C@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C |
| Gibbs energy | -1865.732026 |
| Thermal correction to Energy | 0.668922 |
| Thermal correction to Enthalpy | 0.669866 |
| Thermal correction to Gibbs energy | 0.575236 |
