| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC4CCC(CC4)C(=O)[O-])oc(c3c5ccccc5)C |
| Molar mass | 486.19166 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.4126 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.557018 |
| InChI | InChI=1/C29H28NO6/c1-16-21-12-23-25(35-17(2)27(23)19-6-4-3-5-7-19)14-24(21)36-29(34)22(16)13-26(31)30-15-18-8-10-20(11-9-18)28(32)33/h3-7,12,14,18,20H,8-11,13,15H2,1-2H3,(H,30,31)/t18-,20-/f/h30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1617.648397 |
| Input SMILES | O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CCC(CC1)C(=O)[O-] |
| Number of orbitals | 596 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C29H28NO6/c1-16-21-12-23-25(35-17(2)27(23)19-6-4-3-5-7-19)14-24(21)36-29(34)22(16)13-26(31)30-15-18-8-10-20(11-9-18)28(32)33/h3-7,12,14,18,20H,8-11,13,15H2,1-2H3,(H,30,31)/t18-,20- |
| Total Energy | -1617.61828 |
| Entropy | 3.335603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1617.617336 |
| Standard InChI Key | InChIKey=GYTGSYYPCWLMRH-KESTWPANSA-N |
| Final Isomeric SMILES | CC1=C([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][C]4[C]([CH][C]3O1)OC(=O)C(=C4C)CC(=O)NC[C@@H]5CC[C@H](CC5)C([O])=O |
| SMILES | O=C1O[C]2[CH][C]3[C]([CH][C]2C(=C1C[C]([NH]C[C@@H]1CC[C@H](CC1)[C]([O])=O)=O)C)[C](=C(O3)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1617.716787 |
| Thermal correction to Energy | 0.587135 |
| Thermal correction to Enthalpy | 0.588079 |
| Thermal correction to Gibbs energy | 0.488628 |
