| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc5cc(COc3ccc(NC(=O)[C@@H]1[C@@H](C(=O)NO)CCCN1CC2CC2)cc3)c4ccccc4n5 |
| Molar mass | 488.24236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60637 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.609806 |
| InChI | InChI=1/C28H38N4O4/c1-18-15-20(23-5-2-3-7-25(23)29-18)17-36-22-12-10-21(11-13-22)30-28(34)26-24(27(33)31-35)6-4-14-32(26)16-19-8-9-19/h2,5,10-13,15,18-19,23-26,29,35H,3-4,6-9,14,16-17H2,1H3,(H,30,34)(H,31,33)/t18-,23-,24+,25-,26+/m1/s1/f/h30-31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1595.522546 |
| Input SMILES | ONC(=O)[C@H]1CCCN([C@@H]1C(=O)Nc1ccc(cc1)OCc1cc(C)nc2c1cccc2)CC1CC1 |
| Number of orbitals | 604 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H38N4O4/c1-18-15-20(23-5-2-3-7-25(23)29-18)17-36-22-12-10-21(11-13-22)30-28(34)26-24(27(33)31-35)6-4-14-32(26)16-19-8-9-19/h2,5,10-13,15,18-19,23-26,29,35H,3-4,6-9,14,16-17H2,1H3,(H,30,34)(H,31,33)/t18-,23-,24+,25-,26+/m1/s1 |
| Total Energy | -1595.491299 |
| Entropy | 3.369478D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.490355 |
| Standard InChI Key | InChIKey=QOYLASPKPZYTMG-BEGWYFQMSA-N |
| Final Isomeric SMILES | C[C@H]1N[C@@H]2CCC=C[C@@H]2C(=C1)COc3ccc(NC(=O)[C@@H]4[C@H](CCCN4CC5CC5)C(=O)NO)cc3 |
| SMILES | ONC(=O)[C@H]1CCCN([C@@H]1C(=O)Nc1ccc(cc1)OCC1=C[C@@H](C)N[C@H]2[C@@H]1C=CCC2)CC1CC1 |
| Gibbs energy | -1595.590816 |
| Thermal correction to Energy | 0.641053 |
| Thermal correction to Enthalpy | 0.641997 |
| Thermal correction to Gibbs energy | 0.541536 |
