| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H]1CCc2c(sc(c2C#N)NC(=O)CN3CCN(CC3)S(=O)(=O)c4ccc(cc4)C(C)(C)C)C1 |
| Molar mass | 528.22288 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12964 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.649464 |
| InChI | InChI=1/C27H38N4O3S2/c1-5-19-6-11-22-23(17-28)26(35-24(22)16-19)29-25(32)18-30-12-14-31(15-13-30)36(33,34)21-9-7-20(8-10-21)27(2,3)4/h7-10,19,23,26H,5-6,11-16,18H2,1-4H3,(H,29,32)/t19-,23+,26-/m1/s1/f/h29H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2280.102911 |
| Input SMILES | CC[C@@H]1CCc2c(C1)sc(c2C#N)NC(=O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C27H38N4O3S2/c1-5-19-6-11-22-23(17-28)26(35-24(22)16-19)29-25(32)18-30-12-14-31(15-13-30)36(33,34)21-9-7-20(8-10-21)27(2,3)4/h7-10,19,23,26H,5-6,11-16,18H2,1-4H3,(H,29,32)/t19-,23+,26-/m1/s1 |
| Total Energy | -2280.069268 |
| Entropy | 3.505685D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2280.068324 |
| Standard InChI Key | InChIKey=YYIAMRMRBPLLTR-FRPAHBMMSA-N |
| Final Isomeric SMILES | CC[C@@H]1CCC2=C(C1)S[C@@H](NC(=O)CN3CCN(CC3)[S](=O)(=O)c4ccc(cc4)C(C)(C)C)[C@H]2C#N |
| SMILES | CC[C@@H]1CCC2=C(C1)S[C@H]([C@H]2C#N)NC(=O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C |
| Gibbs energy | -2280.172846 |
| Thermal correction to Energy | 0.683107 |
| Thermal correction to Enthalpy | 0.684051 |
| Thermal correction to Gibbs energy | 0.579529 |
