| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+][C@@H](C=c2c1)C(=O)N3CCC[C@@H](C3)c4c(cnc(n4)c5cccnc5)c6ccccc6F |
| Molar mass | 478.20431 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.76007 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.528567 |
| InChI | InChI=1/C29H26FN5O/c30-24-11-3-2-10-22(24)23-17-32-28(20-8-5-13-31-16-20)34-27(23)21-9-6-14-35(18-21)29(36)26-15-19-7-1-4-12-25(19)33-26/h1-5,7-8,10-13,15-17,21,25-26,33H,6,9,14,18H2/t21-,25+,26-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1558.576198 |
| Input SMILES | O=C([C@@H]1C=c2c(=[NH+]1)cccc2)N1CCC[C@@H](C1)c1nc(ncc1c1ccccc1F)c1cccnc1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H26FN5O/c30-24-11-3-2-10-22(24)23-17-32-28(20-8-5-13-31-16-20)34-27(23)21-9-6-14-35(18-21)29(36)26-15-19-7-1-4-12-25(19)33-26/h1-5,7-8,10-13,15-17,21,25-26,33H,6,9,14,18H2/t21-,25+,26-/m0/s1 |
| Total Energy | -1558.549198 |
| Entropy | 3.020929D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1558.548254 |
| Standard InChI Key | InChIKey=MPAMMNVLXGDDPY-BYXVTNLJSA-N |
| Final Isomeric SMILES | Fc1ccccc1c2cnc(nc2[C@H]3CCCN(C3)C(=O)[C@H]4N[C@@H]5C=CC=CC5=C4)c6cccnc6 |
| SMILES | O=C(N1CCC[C@@H](C1)c1nc(ncc1c1ccccc1F)c1cccnc1)[C@H]1N[C@H]2C(=C1)C=CC=C2 |
| Gibbs energy | -1558.638323 |
| Thermal correction to Energy | 0.555567 |
| Thermal correction to Enthalpy | 0.556511 |
| Thermal correction to Gibbs energy | 0.466442 |
