| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c[nH]c5c4cc(cc5)OC |
| Molar mass | 489.28657 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66949 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.677762 |
| InChI | InChI=1/C29H37N4O3/c1-19-4-5-21(14-20(19)2)28(35)33-17-25(29(18-33)9-12-30-13-10-29)27(34)31-11-8-22-16-32-26-7-6-23(36-3)15-24(22)26/h4-7,14-16,25,32H,8-13,17-18,30H2,1-3H3,(H,31,34)/t25-/m0/s1/f/h31H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1561.267552 |
| Input SMILES | COc1ccc2c(c1)c(CCNC(=O)[C@@H]1CN(CC31CC[NH2+]CC3)C(=O)c1ccc(c(c1)C)C)c[nH]2 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C29H37N4O3/c1-19-4-5-21(14-20(19)2)28(35)33-17-25(29(18-33)9-12-30-13-10-29)27(34)31-11-8-22-16-32-26-7-6-23(36-3)15-24(22)26/h4-7,14-16,25,32H,8-13,17-18,30H2,1-3H3,(H,31,34)/t25-/m0/s1 |
| Total Energy | -1561.235568 |
| Entropy | 3.422002D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1561.234624 |
| Standard InChI Key | InChIKey=CEFSQWXTOMGJEK-VWLOTQADSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2NC=C(CCNC(=O)[C@@H]3CN(CC34CC[NH2]CC4)C(=O)[C]5[CH][CH][C](C)[C](C)[CH]5)[C]2[CH]1 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)[C](=CN2)CC[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1561.336651 |
| Thermal correction to Energy | 0.709746 |
| Thermal correction to Enthalpy | 0.71069 |
| Thermal correction to Gibbs energy | 0.608663 |
