| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1nc(n(n1)CC(=O)N2CCC(CC2)Oc3cccc(c3)C[NH+](C)Cc4ccoc4)C |
| Molar mass | 438.25052 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46977 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.588715 |
| InChI | InChI=1/C24H32N5O3/c1-18-25-19(2)29(26-18)16-24(30)28-10-7-22(8-11-28)32-23-6-4-5-20(13-23)14-27(3)15-21-9-12-31-17-21/h4-6,9,12-13,17,22,27H,7-8,10-11,14-16H2,1-3H3 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1423.490734 |
| Input SMILES | C[NH+](Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1nc(nc1C)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H32N5O3/c1-18-25-19(2)29(26-18)16-24(30)28-10-7-22(8-11-28)32-23-6-4-5-20(13-23)14-27(3)15-21-9-12-31-17-21/h4-6,9,12-13,17,22,27H,7-8,10-11,14-16H2,1-3H3 |
| Total Energy | -1423.461898 |
| Entropy | 3.230924D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1423.460954 |
| Standard InChI Key | InChIKey=BDXDRKZSODVVKP-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[N][C](C)N(CC(=O)N2CCC(CC2)O[C]3[CH][CH][CH][C]([CH]3)C[NH](C)Cc4cocc4)[N]1 |
| SMILES | C[NH](C[C]1[CH][CH][CH][C]([CH]1)O[C@@H]1CCN(CC1)C(=O)C[N]1[C]([N][C]([N]1)C)C)C[C]1=COC=[CH]1 |
| Gibbs energy | -1423.557284 |
| Thermal correction to Energy | 0.61755 |
| Thermal correction to Enthalpy | 0.618494 |
| Thermal correction to Gibbs energy | 0.522164 |
