| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c3c(cn2)c(=O)n4c(n3)SC[C@H]4CC(=O)Nc5ccc(cc5)C(=O)N |
| Molar mass | 460.13176 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0295 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.440802 |
| InChI | InChI=1/C23H20N6O3S/c1-13-2-8-16(9-3-13)29-21-18(11-25-29)22(32)28-17(12-33-23(28)27-21)10-19(30)26-15-6-4-14(5-7-15)20(24)31/h2-9,11,17H,10,12H2,1H3,(H2,24,31)(H,26,30)/t17-/m1/s1/f/h26H,24H2 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1831.044278 |
| Input SMILES | O=C(C[C@@H]1CSc2n1c(=O)c1c(n2)n(nc1)c1ccc(cc1)C)Nc1ccc(cc1)C(=O)N |
| Number of orbitals | 539 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H20N6O3S/c1-13-2-8-16(9-3-13)29-21-18(11-25-29)22(32)28-17(12-33-23(28)27-21)10-19(30)26-15-6-4-14(5-7-15)20(24)31/h2-9,11,17H,10,12H2,1H3,(H2,24,31)(H,26,30)/t17-/m1/s1 |
| Total Energy | -1831.017553 |
| Entropy | 3.057152D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1831.016608 |
| Standard InChI Key | InChIKey=YUALHOPVAOMNBV-QGZVFWFLSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2[N][CH][C]3[C]2[N][C]4SC[C@@H](CC(=O)N[C]5[CH][CH][C]([CH][CH]5)C(N)=O)N4C3=O |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)C(=O)N)C[C@@H]1CS[C]2[N][C]3[C]([CH][N][N@@]3[C]3[CH][CH][C]([CH][CH]3)C)C(=O)N12 |
| Gibbs energy | -1831.107757 |
| Thermal correction to Energy | 0.467528 |
| Thermal correction to Enthalpy | 0.468472 |
| Thermal correction to Gibbs energy | 0.377323 |
