| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@H](C(=C(O2)N)c3nc(cs3)c4ccccc4)c5ccc(cc5)OC)C(=O)C1)C |
| Molar mass | 458.16641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1884 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.512545 |
| InChI | InChI=1/C27H26N2O3S/c1-27(2)13-20(30)23-21(14-27)32-25(28)24(22(23)17-9-11-18(31-3)12-10-17)26-29-19(15-33-26)16-7-5-4-6-8-16/h4-12,15,22H,13-14,28H2,1-3H3/t22-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1768.06295 |
| Input SMILES | COc1ccc(cc1)[C@@H]1C2=C(OC(=C1c1scc(n1)c1ccccc1)N)CC(CC2=O)(C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C27H26N2O3S/c1-27(2)13-20(30)23-21(14-27)32-25(28)24(22(23)17-9-11-18(31-3)12-10-17)26-29-19(15-33-26)16-7-5-4-6-8-16/h4-12,15,22H,13-14,28H2,1-3H3/t22-/m1/s1 |
| Total Energy | -1768.035482 |
| Entropy | 2.969948D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.034538 |
| Standard InChI Key | InChIKey=OQVFPMXQDOMWMA-JOCHJYFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)[C]4[N]C(=CS4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1C2=C(O[C](=C1[C]1SC=[C]([N]1)[C]1[CH][CH][CH][CH][CH]1)[NH2])CC(CC2=O)(C)C |
| Gibbs energy | -1768.123087 |
| Thermal correction to Energy | 0.540014 |
| Thermal correction to Enthalpy | 0.540958 |
| Thermal correction to Gibbs energy | 0.452409 |
