| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@H]2C[C@@H](n3c(c(c(n3)C(=O)Nc4ccccc4SC)Cl)N2)C(F)(F)F |
| Molar mass | 496.09476 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.16284 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.431259 |
| InChI | InChI=1/C22H20ClF3N4O2S/c1-32-13-9-7-12(8-10-13)15-11-17(22(24,25)26)30-20(27-15)18(23)19(29-30)21(31)28-14-5-3-4-6-16(14)33-2/h3-10,15,17,27H,11H2,1-2H3,(H,28,31)/t15-,17-/m1/s1/f/h28H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2367.147371 |
| Input SMILES | COc1ccc(cc1)[C@H]1C[C@@H](n2c(N1)c(Cl)c(n2)C(=O)Nc1ccccc1SC)C(F)(F)F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H20ClF3N4O2S/c1-32-13-9-7-12(8-10-13)15-11-17(22(24,25)26)30-20(27-15)18(23)19(29-30)21(31)28-14-5-3-4-6-16(14)33-2/h3-10,15,17,27H,11H2,1-2H3,(H,28,31)/t15-,17-/m1/s1 |
| Total Energy | -2367.119012 |
| Entropy | 3.146302D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2367.118068 |
| Standard InChI Key | InChIKey=PPEIPNWONOEWKL-NVXWUHKLSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]2C[C@@H](N3[N][C]([C](Cl)[C]3N2)C(=O)N[C]4[CH][CH][CH][CH][C]4SC)C(F)(F)F |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]1C[C@@H]([N@]2[N][C]([C]([C]2N1)Cl)C(=O)N[C]1[CH][CH][CH][CH][C]1SC)C(F)(F)F |
| Gibbs energy | -2367.211875 |
| Thermal correction to Energy | 0.459618 |
| Thermal correction to Enthalpy | 0.460562 |
| Thermal correction to Gibbs energy | 0.366755 |
