| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)Sc1[nH]c(=O)c2c(n1)NC3=C([C@@H]2c4cc(c(c(c4)OC)OC)OC)C(=O)CCC3 |
| Molar mass | 471.18279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32909 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.546373 |
| InChI | InChI=1/C24H29N3O5S/c1-6-12(2)33-24-26-22-20(23(29)27-24)18(19-14(25-22)8-7-9-15(19)28)13-10-16(30-3)21(32-5)17(11-13)31-4/h10-12,18H,6-9H2,1-5H3,(H2,25,26,27,29)/t12-,18-/m0/s1/f/h25,27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1860.351412 |
| Input SMILES | CC[C@@H](Sc1nc2NC3=C([C@@H](c2c(=O)[nH]1)c1cc(OC)c(c(c1)OC)OC)C(=O)CCC3)C |
| Number of orbitals | 557 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H29N3O5S/c1-6-12(2)33-24-26-22-20(23(29)27-24)18(19-14(25-22)8-7-9-15(19)28)13-10-16(30-3)21(32-5)17(11-13)31-4/h10-12,18H,6-9H2,1-5H3,(H2,25,26,27,29)/t12-,18-/m0/s1 |
| Total Energy | -1860.320323 |
| Entropy | 3.276606D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.319379 |
| Standard InChI Key | InChIKey=KNMPJDBMVAQTHY-SGTLLEGYSA-N |
| Final Isomeric SMILES | CC[C@H](C)S[C]1[N][C]2NC3=C([C@H]([C]4[CH][C](OC)[C](OC)[C]([CH]4)OC)[C]2C(=O)N1)C(=O)CCC3 |
| SMILES | CC[C@@H](S[C]1[N][C]2[C]([C](=O)N1)[C@@H]([C]1[CH][C]([C]([C]([CH]1)OC)OC)OC)C1=C(N2)CCCC1=O)C |
| Gibbs energy | -1860.417071 |
| Thermal correction to Energy | 0.577462 |
| Thermal correction to Enthalpy | 0.578406 |
| Thermal correction to Gibbs energy | 0.480714 |
