| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CSc2[nH]c(=O)c3c(n2)NC4=C([C@H]3c5ccc(cc5)N(C)C)C(=O)CC(C4)(C)C |
| Molar mass | 500.2246 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83303 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.604382 |
| InChI | InChI=1/C29H32N4O2S/c1-17-6-8-18(9-7-17)16-36-28-31-26-25(27(35)32-28)23(19-10-12-20(13-11-19)33(4)5)24-21(30-26)14-29(2,3)15-22(24)34/h6-13,23H,14-16H2,1-5H3,(H2,30,31,32,35)/t23-/m1/s1/f/h30,32H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1881.288308 |
| Input SMILES | Cc1ccc(cc1)CSc1nc2NC3=C([C@H](c2c(=O)[nH]1)c1ccc(cc1)N(C)C)C(=O)CC(C3)(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C29H32N4O2S/c1-17-6-8-18(9-7-17)16-36-28-31-26-25(27(35)32-28)23(19-10-12-20(13-11-19)33(4)5)24-21(30-26)14-29(2,3)15-22(24)34/h6-13,23H,14-16H2,1-5H3,(H2,30,31,32,35)/t23-/m1/s1 |
| Total Energy | -1881.256052 |
| Entropy | 3.451652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1881.255108 |
| Standard InChI Key | InChIKey=KPBCAXSMRNNWLM-HSZRJFAPSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CS[C]2[N][C]3NC4=C([C@@H]([C]5[CH][CH][C]([CH][CH]5)N(C)C)[C]3C(=O)N2)C(=O)CC(C)(C)C4 |
| SMILES | O=C1CC(C)(C)CC2=C1[C@@H]([C]1[CH][CH][C]([CH][CH]1)N(C)C)[C]1[C]([N][C](N[C]1=O)SC[C]1[CH][CH][C]([CH][CH]1)C)N2 |
| Gibbs energy | -1881.358019 |
| Thermal correction to Energy | 0.636638 |
| Thermal correction to Enthalpy | 0.637582 |
| Thermal correction to Gibbs energy | 0.534672 |
