| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)NC(=O)c2cc3cc(ccc3o2)C4(CC[NH+](CC4)C[C@@H]5CCC=CC5)O)OC |
| Molar mass | 491.2546 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.15628 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.651742 |
| InChI | InChI=1/C29H35N2O5/c1-34-23-9-11-26(35-2)24(18-23)30-28(32)27-17-21-16-22(8-10-25(21)36-27)29(33)12-14-31(15-13-29)19-20-6-4-3-5-7-20/h3-4,8-11,16-18,20,31,33H,5-7,12-15,19H2,1-2H3,(H,30,32)/t20-/m0/s1/f/h30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1600.903416 |
| Input SMILES | COc1ccc(cc1NC(=O)c1oc2c(c1)cc(cc2)C1(O)CC[NH+](CC1)C[C@@H]1CCC=CC1)OC |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H35N2O5/c1-34-23-9-11-26(35-2)24(18-23)30-28(32)27-17-21-16-22(8-10-25(21)36-27)29(33)12-14-31(15-13-29)19-20-6-4-3-5-7-20/h3-4,8-11,16-18,20,31,33H,5-7,12-15,19H2,1-2H3,(H,30,32)/t20-/m0/s1 |
| Total Energy | -1600.872529 |
| Entropy | 3.302935D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1600.871585 |
| Standard InChI Key | InChIKey=ANSDOWYVGVCGCG-FQEVSTJZSA-N |
| Final Isomeric SMILES | COc1ccc(OC)c(NC(=O)c2oc3ccc(cc3c2)[C@]4(O)CC[NH](CC4)C[C@@H]5CCC=CC5)c1 |
| SMILES | COc1ccc(cc1NC(=O)c1oc2c(c1)cc(cc2)[C@]1(O)CC[NH](CC1)C[C@@H]1CCC=CC1)OC |
| Gibbs energy | -1600.970062 |
| Thermal correction to Energy | 0.682629 |
| Thermal correction to Enthalpy | 0.683573 |
| Thermal correction to Gibbs energy | 0.585096 |
