| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1cccc(c1)[C@H]2C(=C(Nc3n2nc(n3)SCc4ccccc4F)C)C(=O)OCC=C |
| Molar mass | 508.19444 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08583 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.563061 |
| InChI | InChI=1/C27H33FN4O3S/c1-4-6-15-34-21-12-9-11-19(16-21)24-23(25(33)35-14-5-2)18(3)29-26-30-27(31-32(24)26)36-17-20-10-7-8-13-22(20)28/h5,7-13,16,24,26-27,29-31H,2,4,6,14-15,17H2,1,3H3/t24-,26+,27-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1978.076521 |
| Input SMILES | C=CCOC(=O)C1=C(C)Nc2n([C@H]1c1cccc(c1)OCCCC)nc(n2)SCc1ccccc1F |
| Number of orbitals | 602 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H33FN4O3S/c1-4-6-15-34-21-12-9-11-19(16-21)24-23(25(33)35-14-5-2)18(3)29-26-30-27(31-32(24)26)36-17-20-10-7-8-13-22(20)28/h5,7-13,16,24,26-27,29-31H,2,4,6,14-15,17H2,1,3H3/t24-,26+,27-/m0/s1 |
| Total Energy | -1978.043406 |
| Entropy | 3.617273D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.042462 |
| Standard InChI Key | InChIKey=HJXVHBCVVZQIPZ-OIKPOIBNSA-N |
| Final Isomeric SMILES | CCCCOc1cccc(c1)[C@@H]2N3N[C@H](N[C@H]3NC(=C2C(=O)OCC=C)C)SCc4ccccc4F |
| SMILES | C=CCOC(=O)C1=C(C)N[C@H]2N([C@H]1c1cccc(c1)OCCCC)N[C@H](N2)SCc1ccccc1F |
| Gibbs energy | -1978.150311 |
| Thermal correction to Energy | 0.596176 |
| Thermal correction to Enthalpy | 0.59712 |
| Thermal correction to Gibbs energy | 0.489271 |
