| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)[C@H]2CC3=C([C@@H](Nc4ccccc4N3)c5ccc(c(c5)OC)OC)C(=O)C2 |
| Molar mass | 486.21547 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69725 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584739 |
| InChI | InChI=1/C29H30N2O5/c1-33-24-11-9-17(15-26(24)35-3)19-13-22-28(23(32)14-19)29(31-21-8-6-5-7-20(21)30-22)18-10-12-25(34-2)27(16-18)36-4/h5-12,15-16,19,29-31H,13-14H2,1-4H3/t19-,29-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1598.206718 |
| Input SMILES | COc1cc(ccc1OC)[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(c(c1)OC)OC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C29H30N2O5/c1-33-24-11-9-17(15-26(24)35-3)19-13-22-28(23(32)14-19)29(31-21-8-6-5-7-20(21)30-22)18-10-12-25(34-2)27(16-18)36-4/h5-12,15-16,19,29-31H,13-14H2,1-4H3/t19-,29-/m0/s1 |
| Total Energy | -1598.175997 |
| Entropy | 3.266007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.175053 |
| Standard InChI Key | InChIKey=RAPRJTYDHIAKLS-SLQAJWMNSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)[C@@H]2CC(=O)C3=C(C2)N[C]4[CH][CH][CH][CH][C]4N[C@H]3[C]5[CH][CH][C](OC)[C]([CH]5)OC |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C@@H]1CC(=O)C2=C(C1)N[C]1[CH][CH][CH][CH][C]1N[C@H]2[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -1598.272429 |
| Thermal correction to Energy | 0.61546 |
| Thermal correction to Enthalpy | 0.616404 |
| Thermal correction to Gibbs energy | 0.519027 |
