| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)[C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c2ccco2)NC(=O)Nc3cccc(c3)C#N |
| Molar mass | 451.22195 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.32012 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.552601 |
| InChI | InChI=1/C24H29N5O4/c1-4-16(2)21(27-24(32)26-19-8-5-7-18(13-19)14-25)23(31)28-10-11-29(17(3)15-28)22(30)20-9-6-12-33-20/h5-9,12-13,16-17,21H,4,10-11,15H2,1-3H3,(H2,26,27,32)/t16-,17-,21-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1496.895835 |
| Input SMILES | CC[C@H]([C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)c1ccco1)NC(=O)Nc1cccc(c1)C#N)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H29N5O4/c1-4-16(2)21(27-24(32)26-19-8-5-7-18(13-19)14-25)23(31)28-10-11-29(17(3)15-28)22(30)20-9-6-12-33-20/h5-9,12-13,16-17,21H,4,10-11,15H2,1-3H3,(H2,26,27,32)/t16-,17-,21-/m1/s1 |
| Total Energy | -1496.865867 |
| Entropy | 3.277645D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1496.864923 |
| Standard InChI Key | InChIKey=ZJYQXJJNNAPWGX-CBGDNZLLSA-N |
| Final Isomeric SMILES | CC[C@@H](C)[C@@H](NC(=O)N[C]1[CH][CH][CH][C]([CH]1)C#N)C(=O)N2CCN([C@H](C)C2)C(=O)c3occc3 |
| SMILES | CC[C@H]([C@H](C(=O)N1CCN([C@@H](C1)C)C(=O)C1=[CH][CH]=CO1)NC(=O)N[C]1[CH][CH][CH][C]([CH]1)C#N)C |
| Gibbs energy | -1496.962646 |
| Thermal correction to Energy | 0.582568 |
| Thermal correction to Enthalpy | 0.583513 |
| Thermal correction to Gibbs energy | 0.48579 |
