| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)[O-])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H]4N1C(=O)c5c4cccc5 |
| Molar mass | 487.19815 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03085 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.546438 |
| InChI | InChI=1/C27H27N4O5/c1-13(2)21(25(33)28-14(3)27(35)36)30-24(32)20-12-18-15-8-6-7-11-19(15)29-22(18)23-16-9-4-5-10-17(16)26(34)31(20)23/h4-11,13-14,20-21,23,29H,12H2,1-3H3,(H,28,33)(H,30,32)/t14-,20-,21-,23+/m0/s1/f/h28,30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1629.873795 |
| Input SMILES | CC([C@@H](C(=O)N[C@H](C(=O)[O-])C)NC(=O)[C@@H]1Cc2c([C@@H]3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)C |
| Number of orbitals | 594 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C27H27N4O5/c1-13(2)21(25(33)28-14(3)27(35)36)30-24(32)20-12-18-15-8-6-7-11-19(15)29-22(18)23-16-9-4-5-10-17(16)26(34)31(20)23/h4-11,13-14,20-21,23,29H,12H2,1-3H3,(H,28,33)(H,30,32)/t14-,20-,21-,23+/m0/s1 |
| Total Energy | -1629.843543 |
| Entropy | 3.263793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.842598 |
| Standard InChI Key | InChIKey=KWCNIJKFMFNKQD-PCUYSCTGSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)[C@@H]1CC2=C(N[C]3[CH][CH][CH][CH][C]23)[C@H]4[C]5[CH][CH][CH][CH][C]5C(=O)N14)C(=O)N[C@@H](C)C([O])=O |
| SMILES | O=C([C@@H]1C[C]2=C([C@@H]3N1C(=O)[C]1[C]3[CH][CH][CH][CH]1)N[C]1[C]2[CH][CH][CH][CH]1)N[C@H]([C]([NH][C@H]([C]([O])=O)C)=O)C(C)C |
| Gibbs energy | -1629.939908 |
| Thermal correction to Energy | 0.576691 |
| Thermal correction to Enthalpy | 0.577635 |
| Thermal correction to Gibbs energy | 0.480325 |
