| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c3csc(n3)COc4cc(cc(c4)C)C |
| Molar mass | 506.23516 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60664 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.626194 |
| InChI | InChI=1/C28H34N4O3S/c1-17-9-10-22(20(4)12-17)31-28(34)32-24-8-6-5-7-23(24)30-27(33)25-16-36-26(29-25)15-35-21-13-18(2)11-19(3)14-21/h9-14,16,23-24H,5-8,15H2,1-4H3,(H,30,33)(H2,31,32,34)/t23-,24+/m0/s1/f/h30-32H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1919.451299 |
| Input SMILES | O=C(Nc1ccc(cc1C)C)N[C@@H]1CCCC[C@@H]1NC(=O)c1csc(n1)COc1cc(C)cc(c1)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H34N4O3S/c1-17-9-10-22(20(4)12-17)31-28(34)32-24-8-6-5-7-23(24)30-27(33)25-16-36-26(29-25)15-35-21-13-18(2)11-19(3)14-21/h9-14,16,23-24H,5-8,15H2,1-4H3,(H,30,33)(H2,31,32,34)/t23-,24+/m0/s1 |
| Total Energy | -1919.416854 |
| Entropy | 3.775516D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1919.41591 |
| Standard InChI Key | InChIKey=UXVFWIMYXLNBJP-BJKOFHAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c3csc(CO[C]4[CH][C](C)[CH][C](C)[CH]4)n3)[C](C)[CH]1 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1C)C)N[C@@H]1CCCC[C@@H]1NC(=O)[C]1=[CH][S][C](=[N]1)CO[C]1[CH][C]([CH][C]([CH]1)C)C |
| Gibbs energy | -1919.528477 |
| Thermal correction to Energy | 0.660639 |
| Thermal correction to Enthalpy | 0.661583 |
| Thermal correction to Gibbs energy | 0.549016 |
