| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCOc1nc(n(n1)c2ccc(cc2)NC[C@H](COCc3ccco3)O)c4cccc(c4)F |
| Molar mass | 496.2122 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52419 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.567351 |
| InChI | InChI=1/C26H29FN4O5/c1-2-33-13-14-36-26-29-25(19-5-3-6-20(27)15-19)31(30-26)22-10-8-21(9-11-22)28-16-23(32)17-34-18-24-7-4-12-35-24/h3-12,15,23,28,32H,2,13-14,16-18H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1692.355874 |
| Input SMILES | CCOCCOc1nc(n(n1)c1ccc(cc1)NC[C@H](COCc1ccco1)O)c1cccc(c1)F |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H29FN4O5/c1-2-33-13-14-36-26-29-25(19-5-3-6-20(27)15-19)31(30-26)22-10-8-21(9-11-22)28-16-23(32)17-34-18-24-7-4-12-35-24/h3-12,15,23,28,32H,2,13-14,16-18H2,1H3/t23-/m1/s1 |
| Total Energy | -1692.32341 |
| Entropy | 3.592722D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1692.322466 |
| Standard InChI Key | InChIKey=DTEJYCCXUKFWQW-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCOCCO[C]1[N][C]([C]2[CH][CH][CH][C](F)[CH]2)N([N]1)[C]3[CH][CH][C]([CH][CH]3)NC[C@@H](O)COCc4occc4 |
| SMILES | CCOCCO[C]1[N][C]([N@]([N]1)[C]1[CH][CH][C]([CH][CH]1)NC[C@H](COCC1=[CH][CH]=CO1)O)[C]1[CH][CH][CH][C]([CH]1)F |
| Gibbs energy | -1692.429583 |
| Thermal correction to Energy | 0.599814 |
| Thermal correction to Enthalpy | 0.600759 |
| Thermal correction to Gibbs energy | 0.493641 |
