| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](CNC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cccn3C)Oc4ccc(cc4)F |
| Molar mass | 443.24584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85208 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.589804 |
| InChI | InChI=1/C24H32FN4O3/c1-17(32-19-7-5-18(25)6-8-19)14-27-22(30)20-15-29(16-24(20)9-11-26-12-10-24)23(31)21-4-3-13-28(21)2/h3-8,13,17,20H,9-12,14-16,26H2,1-2H3,(H,27,30)/t17-,20-/m0/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1468.518747 |
| Input SMILES | C[C@H](Oc1ccc(cc1)F)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccn1C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H32FN4O3/c1-17(32-19-7-5-18(25)6-8-19)14-27-22(30)20-15-29(16-24(20)9-11-26-12-10-24)23(31)21-4-3-13-28(21)2/h3-8,13,17,20H,9-12,14-16,26H2,1-2H3,(H,27,30)/t17-,20-/m0/s1 |
| Total Energy | -1468.490528 |
| Entropy | 3.119604D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1468.489584 |
| Standard InChI Key | InChIKey=UGYDFFCNULTEEO-PXNSSMCTSA-N |
| Final Isomeric SMILES | C[C@@H](CNC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][CH][CH]N3C)O[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | C[C@H](O[C]1[CH][CH][C]([CH][CH]1)F)C[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][N]1C |
| Gibbs energy | -1468.582595 |
| Thermal correction to Energy | 0.618023 |
| Thermal correction to Enthalpy | 0.618967 |
| Thermal correction to Gibbs energy | 0.525956 |
