| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1)[C@@H]2C(=C(Nc3n2nc(n3)SCc4ccccc4Cl)C)C(=O)OCCC |
| Molar mass | 526.18054 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10705 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.586615 |
| InChI | InChI=1/C27H35ClN4O3S/c1-4-6-16-34-21-13-11-19(12-14-21)24-23(25(33)35-15-5-2)18(3)29-26-30-27(31-32(24)26)36-17-20-9-7-8-10-22(20)28/h7-14,24,26-27,29-31H,4-6,15-17H2,1-3H3/t24-,26+,27+/m1/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2339.294031 |
| Input SMILES | CCCOC(=O)C1=C(C)Nc2n([C@@H]1c1ccc(cc1)OCCCC)nc(n2)SCc1ccccc1Cl |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H35ClN4O3S/c1-4-6-16-34-21-13-11-19(12-14-21)24-23(25(33)35-15-5-2)18(3)29-26-30-27(31-32(24)26)36-17-20-9-7-8-10-22(20)28/h7-14,24,26-27,29-31H,4-6,15-17H2,1-3H3/t24-,26+,27+/m1/s1 |
| Total Energy | -2339.26005 |
| Entropy | 3.682978D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2339.259106 |
| Standard InChI Key | InChIKey=QSGSPWUDHFECJE-STXQHDJLSA-N |
| Final Isomeric SMILES | CCCCOc1ccc(cc1)[C@H]2N3N[C@H](N[C@@H]3NC(=C2C(=O)OCCC)C)SCc4ccccc4Cl |
| SMILES | CCCOC(=O)C1=C(C)N[C@@H]2N([C@@H]1c1ccc(cc1)OCCCC)N[C@H](N2)SCc1ccccc1Cl |
| Gibbs energy | -2339.368914 |
| Thermal correction to Energy | 0.620596 |
| Thermal correction to Enthalpy | 0.62154 |
| Thermal correction to Gibbs energy | 0.511732 |
