| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2c(c1)c(ccn2)[C@H]([C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)OC(=O)C56CC7CC(C5)CC(C7)C6 |
| Molar mass | 487.29607 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.09344 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.709444 |
| InChI | InChI=1/C31H39N2O3/c1-3-22-18-33-9-7-23(22)13-28(33)29(25-6-8-32-27-5-4-24(35-2)14-26(25)27)36-30(34)31-15-19-10-20(16-31)12-21(11-19)17-31/h3-6,8,14,19-23,28-29,33H,1,7,9-13,15-18H2,2H3/t19-,20+,21-,22-,23-,28+,29+,31-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1529.23624 |
| Input SMILES | C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)OC(=O)C12CC3CC(C2)CC(C1)C3 |
| Number of orbitals | 618 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C31H39N2O3/c1-3-22-18-33-9-7-23(22)13-28(33)29(25-6-8-32-27-5-4-24(35-2)14-26(25)27)36-30(34)31-15-19-10-20(16-31)12-21(11-19)17-31/h3-6,8,14,19-23,28-29,33H,1,7,9-13,15-18H2,2H3/t19-,20+,21-,22-,23-,28+,29+,31-/m0/s1 |
| Total Energy | -1529.208169 |
| Entropy | 3.025759D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1529.207225 |
| Standard InChI Key | InChIKey=JTCIGDSHSCPZGZ-RNLGXCNLSA-N |
| Final Isomeric SMILES | COc1ccc2nccc([C@@H](OC(=O)C34CC5CC(CC(C5)C3)C4)[C@H]6C[C@@H]7CC[N@H]6C[C@@H]7C=C)c2c1 |
| SMILES | C=C[C@H]1C[N@@H]2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)OC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| Gibbs energy | -1529.297438 |
| Thermal correction to Energy | 0.737514 |
| Thermal correction to Enthalpy | 0.738458 |
| Thermal correction to Gibbs energy | 0.648246 |
