| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCc4cccc(c4)n5cccc5 |
| Molar mass | 487.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00038 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.653933 |
| InChI | InChI=1/C29H35N4O3/c1-2-36-25-10-6-8-23(18-25)28(35)33-20-26(29(21-33)11-13-30-14-12-29)27(34)31-19-22-7-5-9-24(17-22)32-15-3-4-16-32/h3-10,15-18,26H,2,11-14,19-21,30H2,1H3,(H,31,34)/t26-/m0/s1/f/h31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1560.102406 |
| Input SMILES | CCOc1cccc(c1)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1cccc(c1)n1cccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C29H35N4O3/c1-2-36-25-10-6-8-23(18-25)28(35)33-20-26(29(21-33)11-13-30-14-12-29)27(34)31-19-22-7-5-9-24(17-22)32-15-3-4-16-32/h3-10,15-18,26H,2,11-14,19-21,30H2,1H3,(H,31,34)/t26-/m0/s1 |
| Total Energy | -1560.071625 |
| Entropy | 3.393393D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1560.07068 |
| Standard InChI Key | InChIKey=MFKHIRKUBKSECD-SANMLTNESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)C(=O)N2C[C@@H](C(=O)NC[C]3[CH][CH][CH][C]([CH]3)n4cccc4)C5(CC[NH2]CC5)C2 |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)NC[C]1[CH][CH][CH][C]([CH]1)N1C=[CH][CH]=C1 |
| Gibbs energy | -1560.171854 |
| Thermal correction to Energy | 0.684714 |
| Thermal correction to Enthalpy | 0.685658 |
| Thermal correction to Gibbs energy | 0.584485 |
