| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CCOc1ccc(cc1OC)[C@@H]2C(=C(C(=O)N2Cc3cccnc3)[O-])C(=O)c4ccncc4 |
| Molar mass | 486.2029 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71085 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.554415 |
| InChI | InChI=1/C28H28N3O5/c1-18(2)10-14-36-22-7-6-21(15-23(22)35-3)25-24(26(32)20-8-12-29-13-9-20)27(33)28(34)31(25)17-19-5-4-11-30-16-19/h4-9,11-13,15-16,18,25H,10,14,17H2,1-3H3/t25-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1613.740434 |
| Input SMILES | COc1cc(ccc1OCCC(C)C)[C@@H]1C(=C(C(=O)N1Cc1cccnc1)[O-])C(=O)c1ccncc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C28H28N3O5/c1-18(2)10-14-36-22-7-6-21(15-23(22)35-3)25-24(26(32)20-8-12-29-13-9-20)27(33)28(34)31(25)17-19-5-4-11-30-16-19/h4-9,11-13,15-16,18,25H,10,14,17H2,1-3H3/t25-/m1/s1 |
| Total Energy | -1613.708928 |
| Entropy | 3.403354D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1613.707984 |
| Standard InChI Key | InChIKey=BYLRXYDYWUZQMI-RUZDIDTESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCCC(C)C)[C@@H]2[C](C(=O)[C]3[CH][CH][N][CH][CH]3)C(=O)C(=O)N2C[C]4[CH][CH][CH][N][CH]4 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OCCC(C)C)[C@@H]1[C]([C](=O)C(=O)N1C[C]1[CH][CH][CH][N][CH]1)[C](=O)[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1613.809455 |
| Thermal correction to Energy | 0.585922 |
| Thermal correction to Enthalpy | 0.586866 |
| Thermal correction to Gibbs energy | 0.485394 |
