| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H](C(=O)NC2CCCCC2)N(Cc3ccc(o3)C)C(=O)C[C@H](C)c4ccccc4 |
| Molar mass | 486.28824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.99713 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.682668 |
| InChI | InChI=1/C31H38N2O3/c1-22-14-17-26(18-15-22)30(31(35)32-27-12-8-5-9-13-27)33(21-28-19-16-24(3)36-28)29(34)20-23(2)25-10-6-4-7-11-25/h4,6-7,10-11,14-19,23,27,30H,5,8-9,12-13,20-21H2,1-3H3,(H,32,35)/t23-,30+/m0/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1528.887701 |
| Input SMILES | Cc1ccc(o1)CN([C@H](c1ccc(cc1)C)C(=O)NC1CCCCC1)C(=O)C[C@@H](c1ccccc1)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C31H38N2O3/c1-22-14-17-26(18-15-22)30(31(35)32-27-12-8-5-9-13-27)33(21-28-19-16-24(3)36-28)29(34)20-23(2)25-10-6-4-7-11-25/h4,6-7,10-11,14-19,23,27,30H,5,8-9,12-13,20-21H2,1-3H3,(H,32,35)/t23-,30+/m0/s1 |
| Total Energy | -1528.854651 |
| Entropy | 3.550528D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1528.853707 |
| Standard InChI Key | InChIKey=BHLBYRLWPZJGKN-YUDQIZAISA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(Cc2oc(C)cc2)C(=O)C[C@H](C)[C]3[CH][CH][CH][CH][CH]3)C(=O)NC4CCCCC4 |
| SMILES | C[C@H]([C]1[CH][CH][CH][CH][CH]1)CC(=O)N([C@H]([C]1[CH][CH][C]([CH][CH]1)C)[C]([NH]C1CCCCC1)=O)CC1=[CH][CH]=C(O1)C |
| Gibbs energy | -1528.959566 |
| Thermal correction to Energy | 0.715717 |
| Thermal correction to Enthalpy | 0.716662 |
| Thermal correction to Gibbs energy | 0.610802 |
