| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)NC(=O)[C@H](c1ccc(cc1)F)N(Cc2ccccc2)C(=O)CCC(=O)Nc3nccs3 |
| Molar mass | 510.21009 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94869 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.58787 |
| InChI | InChI=1/C27H31FN4O3S/c1-4-27(2,3)31-25(35)24(20-10-12-21(28)13-11-20)32(18-19-8-6-5-7-9-19)23(34)15-14-22(33)30-26-29-16-17-36-26/h5-13,16-17,24H,4,14-15,18H2,1-3H3,(H,31,35)(H,29,30,33)/t24-/m0/s1/f/h30-31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1979.2891 |
| Input SMILES | CCC(NC(=O)[C@@H](N(C(=O)CCC(=O)Nc1nccs1)Cc1ccccc1)c1ccc(cc1)F)(C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H31FN4O3S/c1-4-27(2,3)31-25(35)24(20-10-12-21(28)13-11-20)32(18-19-8-6-5-7-9-19)23(34)15-14-22(33)30-26-29-16-17-36-26/h5-13,16-17,24H,4,14-15,18H2,1-3H3,(H,31,35)(H,29,30,33)/t24-/m0/s1 |
| Total Energy | -1979.255751 |
| Entropy | 3.612544D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1979.254807 |
| Standard InChI Key | InChIKey=VCRYOPGIIOEOGH-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCC(C)(C)NC(=O)[C@H]([C]1[CH][CH][C](F)[CH][CH]1)N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)CCC(=O)Nc3sccn3 |
| SMILES | CCC([NH][C](=O)[C@@H](N(C(=O)CCC(=O)N[C]1SC=[CH][N]=1)C[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([CH][CH]1)F)(C)C |
| Gibbs energy | -1979.362515 |
| Thermal correction to Energy | 0.621218 |
| Thermal correction to Enthalpy | 0.622162 |
| Thermal correction to Gibbs energy | 0.514455 |
