| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)N([C@H](c2ccc(o2)C)C(=O)NC3CCCC3)C(=O)CCC(=O)Nc4cc(on4)C |
| Molar mass | 492.23727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.28366 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.603039 |
| InChI | InChI=1/C27H32N4O5/c1-17-7-6-10-21(15-17)31(25(33)14-13-24(32)29-23-16-19(3)36-30-23)26(22-12-11-18(2)35-22)27(34)28-20-8-4-5-9-20/h6-7,10-12,15-16,20,26H,4-5,8-9,13-14H2,1-3H3,(H,28,34)(H,29,30,32)/t26-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1632.583129 |
| Input SMILES | O=C(Nc1noc(c1)C)CCC(=O)N([C@H](c1ccc(o1)C)C(=O)NC1CCCC1)c1cccc(c1)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H32N4O5/c1-17-7-6-10-21(15-17)31(25(33)14-13-24(32)29-23-16-19(3)36-30-23)26(22-12-11-18(2)35-22)27(34)28-20-8-4-5-9-20/h6-7,10-12,15-16,20,26H,4-5,8-9,13-14H2,1-3H3,(H,28,34)(H,29,30,32)/t26-/m1/s1 |
| Total Energy | -1632.549051 |
| Entropy | 3.732349D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.548107 |
| Standard InChI Key | InChIKey=STETVTCMECERIM-AREMUKBSSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N([C@@H](C(=O)NC2CCCC2)c3oc(C)cc3)C(=O)CCC(=O)N[C]4[N]OC(=C4)C |
| SMILES | O=C(N[C]1[N]OC(=[CH]1)C)CCC(=O)N([C@H](C1=[CH][CH]=C(O1)C)C(=O)NC1CCCC1)[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1632.659387 |
| Thermal correction to Energy | 0.637117 |
| Thermal correction to Enthalpy | 0.638061 |
| Thermal correction to Gibbs energy | 0.526781 |
