| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1C(=O)N[C@@H]2[C@H]([C@@H]([C@@H](N2Cc3ccco3)C)C)c4[nH]c5ccccc5n4 |
| Molar mass | 428.22123 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69589 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.538421 |
| InChI | InChI=1/C26H28N4O2/c1-16-9-4-5-11-20(16)26(31)29-25-23(24-27-21-12-6-7-13-22(21)28-24)17(2)18(3)30(25)15-19-10-8-14-32-19/h4-14,17-18,23,25H,15H2,1-3H3,(H,27,28)(H,29,31)/t17-,18+,23-,25+/m1/s1/f/h27,29H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1367.882409 |
| Input SMILES | C[C@H]1[C@@H](C)[C@@H]([C@H](N1Cc1ccco1)NC(=O)c1ccccc1C)c1nc2c([nH]1)cccc2 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C26H28N4O2/c1-16-9-4-5-11-20(16)26(31)29-25-23(24-27-21-12-6-7-13-22(21)28-24)17(2)18(3)30(25)15-19-10-8-14-32-19/h4-14,17-18,23,25H,15H2,1-3H3,(H,27,28)(H,29,31)/t17-,18+,23-,25+/m1/s1 |
| Total Energy | -1367.85618 |
| Entropy | 2.916418D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1367.855236 |
| Standard InChI Key | InChIKey=VXVLVUOMICAZFA-NJLIDXMJSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1C(=O)N[C@@H]2[C@@H]([C]3[N][C]4[CH][CH][CH][CH][C]4N3)[C@H](C)[C@H](C)N2Cc5occc5 |
| SMILES | C[C@@H]1N(CC2=[CH][CH]=CO2)[C@@H]([C@H]([C@@H]1C)[C]1[N][C]2[C]([CH][CH][CH][CH]2)N1)NC(=O)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1367.942189 |
| Thermal correction to Energy | 0.564649 |
| Thermal correction to Enthalpy | 0.565594 |
| Thermal correction to Gibbs energy | 0.478641 |
