| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(c(cc1OC)OC)[C@@H]2C3=C(CCCC3=O)Nc4cc(ccc4N2)C(=O)c5ccccc5 |
| Molar mass | 484.19982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7767 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.560365 |
| InChI | InChI=1/C29H28N2O5/c1-34-24-16-26(36-3)25(35-2)15-19(24)28-27-21(10-7-11-23(27)32)30-22-14-18(12-13-20(22)31-28)29(33)17-8-5-4-6-9-17/h4-6,8-9,12-16,28,30-31H,7,10-11H2,1-3H3/t28-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1597.09807 |
| Input SMILES | COc1cc(OC)c(cc1[C@H]1Nc2ccc(cc2NC2=C1C(=O)CCC2)C(=O)c1ccccc1)OC |
| Number of orbitals | 596 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C29H28N2O5/c1-34-24-16-26(36-3)25(35-2)15-19(24)28-27-21(10-7-11-23(27)32)30-22-14-18(12-13-20(22)31-28)29(33)17-8-5-4-6-9-17/h4-6,8-9,12-16,28,30-31H,7,10-11H2,1-3H3/t28-/m1/s1 |
| Total Energy | -1597.067881 |
| Entropy | 3.241053D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.066937 |
| Standard InChI Key | InChIKey=SSCSMJNSLDDZRE-MUUNZHRXSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]([CH][C]1OC)[C@H]2N[C]3[CH][CH][C]([CH][C]3NC4=C2C(=O)CCC4)C(=O)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1[C@H]1N[C]2[CH][CH][C]([CH][C]2NC2=C1C(=O)CCC2)C(=O)[C]1[CH][CH][CH][CH][CH]1)OC)OC |
| Gibbs energy | -1597.163569 |
| Thermal correction to Energy | 0.590554 |
| Thermal correction to Enthalpy | 0.591498 |
| Thermal correction to Gibbs energy | 0.494866 |
