| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)CN([C@@H](c2ccc3c(c2)OCO3)C(=O)NC4CCCCC4)C(=O)c5ccc(cc5)O |
| Molar mass | 490.21039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28093 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.584251 |
| InChI | InChI=1/C28H30N2O6/c1-18-7-13-23(36-18)16-30(28(33)19-8-11-22(31)12-9-19)26(27(32)29-21-5-3-2-4-6-21)20-10-14-24-25(15-20)35-17-34-24/h7-15,21,26,31H,2-6,16-17H2,1H3,(H,29,32)/t26-/m0/s1/f/h29H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1635.2625 |
| Input SMILES | Cc1ccc(o1)CN(C(=O)c1ccc(cc1)O)[C@@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30N2O6/c1-18-7-13-23(36-18)16-30(28(33)19-8-11-22(31)12-9-19)26(27(32)29-21-5-3-2-4-6-21)20-10-14-24-25(15-20)35-17-34-24/h7-15,21,26,31H,2-6,16-17H2,1H3,(H,29,32)/t26-/m0/s1 |
| Total Energy | -1635.231927 |
| Entropy | 3.292671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1635.230983 |
| Standard InChI Key | InChIKey=TZXFWWHBPNPUGN-SANMLTNESA-N |
| Final Isomeric SMILES | Cc1oc(CN([C@H](C(=O)NC2CCCCC2)c3ccc4OCOc4c3)C(=O)c5ccc(O)cc5)cc1 |
| SMILES | Cc1ccc(o1)CN(C(=O)c1ccc(cc1)O)[C@@H](c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1 |
| Gibbs energy | -1635.329154 |
| Thermal correction to Energy | 0.614824 |
| Thermal correction to Enthalpy | 0.615768 |
| Thermal correction to Gibbs energy | 0.517597 |
