| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)NC(=O)[C@H](C)Sc2nc3cc(ccc3c(=O)n2C[C@@H](C)O)C(=O)[O-] |
| Molar mass | 470.13858 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52882 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.482955 |
| InChI | InChI=1/C23H24N3O6S/c1-4-32-17-8-6-16(7-9-17)24-20(28)14(3)33-23-25-19-11-15(22(30)31)5-10-18(19)21(29)26(23)12-13(2)27/h5-11,13-14,27H,4,12H2,1-3H3,(H,24,28)/t13-,14+/m1/s1/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1894.603207 |
| Input SMILES | CCOc1ccc(cc1)NC(=O)[C@@H](Sc1nc2cc(ccc2c(=O)n1C[C@H](O)C)C(=O)[O-])C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H24N3O6S/c1-4-32-17-8-6-16(7-9-17)24-20(28)14(3)33-23-25-19-11-15(22(30)31)5-10-18(19)21(29)26(23)12-13(2)27/h5-11,13-14,27H,4,12H2,1-3H3,(H,24,28)/t13-,14+/m1/s1 |
| Total Energy | -1894.573686 |
| Entropy | 3.195573D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1894.572742 |
| Standard InChI Key | InChIKey=VPTGRMPUKJGUDG-KGLIPLIRSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H](C)SC2=N[C]3[CH][C]([CH][CH][C]3C(=O)N2C[C@@H](C)O)C([O])=O |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[NH][C](=O)[C@@H](SC1=N[C]2[CH][C]([CH][CH][C]2[C](=O)N1C[C@H](O)C)[C]([O])=O)C |
| Gibbs energy | -1894.668018 |
| Thermal correction to Energy | 0.512476 |
| Thermal correction to Enthalpy | 0.51342 |
| Thermal correction to Gibbs energy | 0.418144 |
