| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1OC[C@@H](CNc2c(c3c(s2)C[C@H](CC3)C(C)(C)C)C(=O)N[C@@H]4CCS(=O)(=O)C4)O |
| Molar mass | 534.22222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26651 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.67257 |
| InChI | InChI=1/C27H41N2O5S2/c1-17-7-5-6-8-22(17)34-15-20(30)14-28-26-24(25(31)29-19-11-12-36(32,33)16-19)21-10-9-18(27(2,3)4)13-23(21)35-26/h5-8,18-20,24,26,28,30H,9-16H2,1-4H3,(H,29,31)(H,32,33)/t18-,19+,20+,24+,26+/m0/s1/f/h29,32H |
| Number of occupied orbitals | 143 |
| Energy at 0K | -2322.065677 |
| Input SMILES | O[C@@H](COc1ccccc1C)CNc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CC[C@@H](C2)C(C)(C)C |
| Number of orbitals | 624 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C27H41N2O5S2/c1-17-7-5-6-8-22(17)34-15-20(30)14-28-26-24(25(31)29-19-11-12-36(32,33)16-19)21-10-9-18(27(2,3)4)13-23(21)35-26/h5-8,18-20,24,26,28,30H,9-16H2,1-4H3,(H,29,31)(H,32,33)/t18-,19+,20+,24+,26+/m0/s1 |
| Total Energy | -2322.030993 |
| Entropy | 3.627771D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2322.030049 |
| Standard InChI Key | InChIKey=HRYGHHMEZAIZSN-AGTPCEQSSA-N |
| Final Isomeric SMILES | Cc1ccccc1OC[C@H](O)CN[C@@H]2SC3=C(CC[C@@H](C3)C(C)(C)C)[C@@H]2C(=O)N[C@@H]4CC[S](O)(=O)C4 |
| SMILES | O[C@@H](COc1ccccc1C)CN[C@@H]1SC2=C([C@@H]1C(=O)N[C@@H]1CC[S@@](=O)(C1)O)CC[C@@H](C2)C(C)(C)C |
| Gibbs energy | -2322.138211 |
| Thermal correction to Energy | 0.707254 |
| Thermal correction to Enthalpy | 0.708198 |
| Thermal correction to Gibbs energy | 0.600036 |
