| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N(CC(=O)N1CCc2c(ccs2)[C@@H]1COc3ccccc3F)S(=O)(=O)c4ccc(cc4)C |
| Molar mass | 530.17093 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.40556 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.584696 |
| InChI | InChI=1/C27H43FN4O4/c1-18(2)26(34)31(15-23-5-4-14-36-23)17-25(33)30-27-29-24(19-6-12-22(35-3)13-7-19)16-32(27)21-10-8-20(28)9-11-21/h4-5,14,18-22,24,27,29H,6-13,15-17H2,1-3H3,(H,30,33)/t19-,20-,21-,22-,24-,27-/m0/s1/f/h30H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2342.630362 |
| Input SMILES | CC[C@@H](N(S(=O)(=O)c1ccc(cc1)C)CC(=O)N1CCc2c([C@@H]1COc1ccccc1F)ccs2)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C27H43FN4O4/c1-18(2)26(34)31(15-23-5-4-14-36-23)17-25(33)30-27-29-24(19-6-12-22(35-3)13-7-19)16-32(27)21-10-8-20(28)9-11-21/h4-5,14,18-22,24,27,29H,6-13,15-17H2,1-3H3,(H,30,33)/t19-,20-,21-,22-,24-,27-/m0/s1 |
| Total Energy | -2342.597799 |
| Entropy | 3.478014D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2342.596854 |
| Standard InChI Key | InChIKey=BGVSGVYGMCKADB-PXLVCEOPSA-N |
| Final Isomeric SMILES | CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc3ccccc3F)[S](O)(=O)c4ccc(C)cc4 |
| SMILES | CC[C@@H](N([S@@](=O)(c1ccc(cc1)C)O)CC(=O)N1CCc2c([C@@H]1COc1ccccc1F)ccs2)C |
| Gibbs energy | -2342.700551 |
| Thermal correction to Energy | 0.61726 |
| Thermal correction to Enthalpy | 0.618205 |
| Thermal correction to Gibbs energy | 0.514508 |
