| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)C1=C(OC(=C([C@H]1c2ccc(cc2)F)C#N)N)CSc3c(cc4c(n3)CCCCCC4)C#N |
| Molar mass | 504.16314 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67113 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.515658 |
| InChI | InChI=1/C27H25FN4O3S/c1-34-27(33)24-22(35-25(31)20(14-30)23(24)16-8-10-19(28)11-9-16)15-36-26-18(13-29)12-17-6-4-2-3-5-7-21(17)32-26/h8-12,23H,2-7,15,31H2,1H3/t23-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1975.80965 |
| Input SMILES | COC(=O)C1=C(CSc2nc3CCCCCCc3cc2C#N)OC(=C([C@H]1c1ccc(cc1)F)C#N)N |
| Number of orbitals | 594 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H25FN4O3S/c1-34-27(33)24-22(35-25(31)20(14-30)23(24)16-8-10-19(28)11-9-16)15-36-26-18(13-29)12-17-6-4-2-3-5-7-21(17)32-26/h8-12,23H,2-7,15,31H2,1H3/t23-/m1/s1 |
| Total Energy | -1975.778265 |
| Entropy | 3.372396D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.777321 |
| Standard InChI Key | InChIKey=LGGPKOUJSOJBFJ-HSZRJFAPSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(CS[C]2[N][C]3CCCCCC[C]3[CH][C]2C#N)OC(=C(C#N)[C@H]1[C]4[CH][CH][C](F)[CH][CH]4)N |
| SMILES | COC(=O)C1=C(CS[C]2[N][C]3[C]([CH][C]2C#N)CCCCCC3)OC(=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)F)C#N)N |
| Gibbs energy | -1975.877869 |
| Thermal correction to Energy | 0.547042 |
| Thermal correction to Enthalpy | 0.547986 |
| Thermal correction to Gibbs energy | 0.447439 |
