| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COc1ccc(cc1)[C@H]2CC3=C([C@@H](Nc4ccccc4N3)c5ccncc5)C(=O)C2 |
| Molar mass | 439.22598 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83657 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.5572 |
| InChI | InChI=1/C28H29N3O2/c1-18(2)17-33-22-9-7-19(8-10-22)21-15-25-27(26(32)16-21)28(20-11-13-29-14-12-20)31-24-6-4-3-5-23(24)30-25/h3-14,18,21,28,30-31H,15-17H2,1-2H3/t21-,28-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1389.712557 |
| Input SMILES | CC(COc1ccc(cc1)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C28H29N3O2/c1-18(2)17-33-22-9-7-19(8-10-22)21-15-25-27(26(32)16-21)28(20-11-13-29-14-12-20)31-24-6-4-3-5-23(24)30-25/h3-14,18,21,28,30-31H,15-17H2,1-2H3/t21-,28-/m0/s1 |
| Total Energy | -1389.68563 |
| Entropy | 2.987758D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1389.684686 |
| Standard InChI Key | InChIKey=CEZCQBYBSGQKQB-KMRXNPHXSA-N |
| Final Isomeric SMILES | CC(C)CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@H]3[C]5[CH][CH][N][CH][CH]5 |
| SMILES | CC(CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@H]2[C]1[CH][CH][N][CH][CH]1)C |
| Gibbs energy | -1389.773766 |
| Thermal correction to Energy | 0.584127 |
| Thermal correction to Enthalpy | 0.585071 |
| Thermal correction to Gibbs energy | 0.495991 |
