| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(sc2c1c(nc(n2)n3c(cc(n3)C)C)N(Nc4ccc(cc4)C)Nc5ccc(cc5)C)C |
| Molar mass | 497.23617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62025 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.589945 |
| InChI | InChI=1/C28H33N7S/c1-7-24-21(6)36-27-25(24)26(29-28(30-27)34-20(5)16-19(4)31-34)35(32-22-12-8-17(2)9-13-22)33-23-14-10-18(3)11-15-23/h8-16,19,31-33H,7H2,1-6H3/t19-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1856.364418 |
| Input SMILES | CCc1c(C)sc2c1c(nc(n2)n1nc(cc1C)C)N(Nc1ccc(cc1)C)Nc1ccc(cc1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H33N7S/c1-7-24-21(6)36-27-25(24)26(29-28(30-27)34-20(5)16-19(4)31-34)35(32-22-12-8-17(2)9-13-22)33-23-14-10-18(3)11-15-23/h8-16,19,31-33H,7H2,1-6H3/t19-/m0/s1 |
| Total Energy | -1856.33169 |
| Entropy | 3.490894D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.330746 |
| Standard InChI Key | InChIKey=LLZQGIOLZMZEIX-IBGZPJMESA-N |
| Final Isomeric SMILES | CCc1c(C)sc2nc(nc(N(Nc3ccc(C)cc3)Nc4ccc(C)cc4)c12)N5N[C@@H](C)C=C5C |
| SMILES | CCc1c(C)sc2c1c(nc(n2)N1N[C@H](C=C1C)C)N(Nc1ccc(cc1)C)Nc1ccc(cc1)C |
| Gibbs energy | -1856.434827 |
| Thermal correction to Energy | 0.622673 |
| Thermal correction to Enthalpy | 0.623617 |
| Thermal correction to Gibbs energy | 0.519536 |
