| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCc1cc(c(cc1COc2cccnc2)c3ccccc3C)C(=O)N[C@@H](CCSC)C(=O)[O-] |
| Molar mass | 505.2161 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50106 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.610478 |
| InChI | InChI=1/C29H33N2O4S/c1-4-5-10-21-16-26(28(32)31-27(29(33)34)13-15-36-3)25(24-12-7-6-9-20(24)2)17-22(21)19-35-23-11-8-14-30-18-23/h6-9,11-12,14,16-18,27H,4-5,10,13,15,19H2,1-3H3,(H,31,32)/t27-/m0/s1/f/h31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1922.721516 |
| Input SMILES | CCCCc1cc(C(=O)N[C@H](C(=O)[O-])CCSC)c(cc1COc1cccnc1)c1ccccc1C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C29H33N2O4S/c1-4-5-10-21-16-26(28(32)31-27(29(33)34)13-15-36-3)25(24-12-7-6-9-20(24)2)17-22(21)19-35-23-11-8-14-30-18-23/h6-9,11-12,14,16-18,27H,4-5,10,13,15,19H2,1-3H3,(H,31,32)/t27-/m0/s1 |
| Total Energy | -1922.687073 |
| Entropy | 3.660070D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1922.686129 |
| Standard InChI Key | InChIKey=WMCKUVMLNFEODY-MHZLTWQESA-N |
| Final Isomeric SMILES | CCCC[C]1[CH][C]([C]([CH][C]1CO[C]2[CH][CH][CH][N][CH]2)[C]3[CH][CH][CH][CH][C]3C)C(=O)N[C@@H](CCSC)[C]([O])[O] |
| SMILES | CCCC[C]1[CH][C]([C]([CH][C]1CO[C]1[CH][CH][CH][N][CH]1)[C]1[CH][CH][CH][CH][C]1C)[C]([NH][C@H]([C]([O])[O])CCSC)=O |
| Gibbs energy | -1922.795254 |
| Thermal correction to Energy | 0.644921 |
| Thermal correction to Enthalpy | 0.645865 |
| Thermal correction to Gibbs energy | 0.536739 |
