| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1nnc2n1CCN(CC2)Cc3cc4c(cc3Cl)OCO4)NC(=O)c5cccnc5 |
| Molar mass | 454.15202 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33345 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.474531 |
| InChI | InChI=1/C22H23ClN6O3/c1-14(25-22(30)15-3-2-5-24-11-15)21-27-26-20-4-6-28(7-8-29(20)21)12-16-9-18-19(10-17(16)23)32-13-31-18/h2-3,5,9-11,14H,4,6-8,12-13H2,1H3,(H,25,30)/t14-/m1/s1/f/h25H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1856.751483 |
| Input SMILES | C[C@H](c1nnc2n1CCN(CC2)Cc1cc2OCOc2cc1Cl)NC(=O)c1cccnc1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C22H23ClN6O3/c1-14(25-22(30)15-3-2-5-24-11-15)21-27-26-20-4-6-28(7-8-29(20)21)12-16-9-18-19(10-17(16)23)32-13-31-18/h2-3,5,9-11,14H,4,6-8,12-13H2,1H3,(H,25,30)/t14-/m1/s1 |
| Total Energy | -1856.725474 |
| Entropy | 2.955626D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.72453 |
| Standard InChI Key | InChIKey=RZEHDHNHFGJILG-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)[C]1[CH][CH][CH][N][CH]1)[C]2[N]N=C3CCN(CCN23)C[C]4[CH][C]5OCO[C]5[CH][C]4Cl |
| SMILES | C[C@H]([C]1[N][N]=C2N1CCN(CC2)C[C]1[CH][C]2[C]([CH][C]1Cl)OCO2)NC(=O)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1856.812652 |
| Thermal correction to Energy | 0.50054 |
| Thermal correction to Enthalpy | 0.501484 |
| Thermal correction to Gibbs energy | 0.413362 |
