| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)C2=C3N(C(=O)[C@H](S3)CC(=O)OC)C(=C([C@H]2c4ccc(cc4)F)C#N)N |
| Molar mass | 506.14241 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74542 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.488139 |
| InChI | InChI=1/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m1/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2011.718305 |
| Input SMILES | COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(cc3C)C)[C@@H](C(=C(N2C1=O)N)C#N)c1ccc(cc1)F |
| Number of orbitals | 590 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H23FN4O4S/c1-13-4-9-18(14(2)10-13)30-24(33)22-21(15-5-7-16(27)8-6-15)17(12-28)23(29)31-25(34)19(36-26(22)31)11-20(32)35-3/h4-10,19,21H,11,29H2,1-3H3,(H,30,33)/t19-,21-/m1/s1 |
| Total Energy | -2011.686295 |
| Entropy | 3.420661D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2011.685351 |
| Standard InChI Key | InChIKey=FWWZZHLABGLNRF-TZIWHRDSSA-N |
| Final Isomeric SMILES | COC(=O)C[C@H]1SC2=C([C@H](c3ccc(F)cc3)C(=C(N)N2C1=O)C#N)C(=O)Nc4ccc(C)cc4C |
| SMILES | COC(=O)C[C@H]1SC2=C(C(=O)Nc3ccc(cc3C)C)[C@@H](C(=C(N2C1=O)N)C#N)c1ccc(cc1)F |
| Gibbs energy | -2011.787338 |
| Thermal correction to Energy | 0.52015 |
| Thermal correction to Enthalpy | 0.521094 |
| Thermal correction to Gibbs energy | 0.419107 |
