| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(cc(c1OCC)OCC)C(=O)NC(=S)Nc2c(c3c(s2)C[C@H](CC3)C(C)(C)C)C#N |
| Molar mass | 529.2069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12174 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.630923 |
| InChI | InChI=1/C27H35N3O4S2/c1-7-32-20-12-16(13-21(33-8-2)23(20)34-9-3)24(31)29-26(35)30-25-19(15-28)18-11-10-17(27(4,5)6)14-22(18)36-25/h12-13,17H,7-11,14H2,1-6H3,(H2,29,30,31,35)/t17-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 141 |
| Energy at 0K | -2299.989373 |
| Input SMILES | CCOc1cc(cc(c1OCC)OCC)C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C2)C(C)(C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C27H35N3O4S2/c1-7-32-20-12-16(13-21(33-8-2)23(20)34-9-3)24(31)29-26(35)30-25-19(15-28)18-11-10-17(27(4,5)6)14-22(18)36-25/h12-13,17H,7-11,14H2,1-6H3,(H2,29,30,31,35)/t17-/m0/s1 |
| Total Energy | -2299.952874 |
| Entropy | 3.739527D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2299.951929 |
| Standard InChI Key | InChIKey=VWTRDDPISLLWKP-KRWDZBQOSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][C](OCC)[C]1OCC)C(=O)NC(=S)N[C]2SC3=C(CC[C@@H](C3)C(C)(C)C)[C]2C#N |
| SMILES | CCO[C]1[CH][C]([CH][C]([C]1OCC)OCC)C(=O)NC(=S)N[C]1SC2=[C]([C]1C#N)CC[C@@H](C2)C(C)(C)C |
| Gibbs energy | -2300.063423 |
| Thermal correction to Energy | 0.667422 |
| Thermal correction to Enthalpy | 0.668366 |
| Thermal correction to Gibbs energy | 0.556872 |
