| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1)[C@H]2CC3=C([C@H](Nc4ccccc4N3)c5ccc(cc5)F)C(=O)C2 |
| Molar mass | 442.20566 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66977 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.530791 |
| InChI | InChI=1/C28H27FN2O2/c1-2-15-33-22-13-9-18(10-14-22)20-16-25-27(26(32)17-20)28(19-7-11-21(29)12-8-19)31-24-6-4-3-5-23(24)30-25/h3-14,20,28,30-31H,2,15-17H2,1H3/t20-,28+/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1433.560009 |
| Input SMILES | CCCOc1ccc(cc1)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(cc1)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C28H27FN2O2/c1-2-15-33-22-13-9-18(10-14-22)20-16-25-27(26(32)17-20)28(19-7-11-21(29)12-8-19)31-24-6-4-3-5-23(24)30-25/h3-14,20,28,30-31H,2,15-17H2,1H3/t20-,28+/m0/s1 |
| Total Energy | -1433.53339 |
| Entropy | 2.969512D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1433.532446 |
| Standard InChI Key | InChIKey=KSPGUQZKWQVSFD-WTYVLRPYSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@@H]3[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@@H]2[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1433.620982 |
| Thermal correction to Energy | 0.55741 |
| Thermal correction to Enthalpy | 0.558354 |
| Thermal correction to Gibbs energy | 0.469817 |
