| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)NC(=O)[C@@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)N[C@@H]5CCC[C@@H]([C@@H]5C)C)C6CC6)O3 |
| Molar mass | 491.27841 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.76611 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.671448 |
| InChI | InChI=1/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18-,21+,22+,23+,24-,25+,29-/m0/s1/f/h30-31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1581.851315 |
| Input SMILES | O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)N[C@@H]1CCC[C@@H]([C@@H]1C)C)C1CC1)O2)Nc1ccc(c(c1)C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C29H37N3O4/c1-15-8-9-19(14-17(15)3)30-26(33)23-22-12-13-29(36-22)24(23)28(35)32(20-10-11-20)25(29)27(34)31-21-7-5-6-16(2)18(21)4/h8-9,12-14,16,18,20-25H,5-7,10-11H2,1-4H3,(H,30,33)(H,31,34)/t16-,18-,21+,22+,23+,24-,25+,29-/m0/s1 |
| Total Energy | -1581.819621 |
| Entropy | 3.340533D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1581.818676 |
| Standard InChI Key | InChIKey=KGCNAULEANMBFN-ZQJODEMWSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](NC(=O)[C@H]2N(C3CC3)C(=O)[C@@H]4[C@@H]([C@@H]5O[C@]24C=C5)C(=O)Nc6ccc(C)c(C)c6)[C@H]1C |
| SMILES | O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)N[C@@H]1CCC[C@@H]([C@@H]1C)C)C1CC1)O2)Nc1ccc(c(c1)C)C |
| Gibbs energy | -1581.918274 |
| Thermal correction to Energy | 0.703142 |
| Thermal correction to Enthalpy | 0.704086 |
| Thermal correction to Gibbs energy | 0.604489 |
