| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1c(c(n(n1)c2ccc(cc2)OC)Oc3ccccc3)C[NH+](C[C@@H](COCC#C)O)C(C)C |
| Molar mass | 492.28623 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96474 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.680145 |
| InChI | InChI=1/C29H38N3O4/c1-7-17-35-20-24(33)18-31(22(4)5)19-27-28(21(2)3)30-32(23-13-15-25(34-6)16-14-23)29(27)36-26-11-9-8-10-12-26/h1,8-16,21-22,24,31,33H,17-20H2,2-6H3/t24-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1582.09355 |
| Input SMILES | C#CCOC[C@H](C[NH+](C(C)C)Cc1c(nn(c1Oc1ccccc1)c1ccc(cc1)OC)C(C)C)O |
| Number of orbitals | 616 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C29H38N3O4/c1-7-17-35-20-24(33)18-31(22(4)5)19-27-28(21(2)3)30-32(23-13-15-25(34-6)16-14-23)29(27)36-26-11-9-8-10-12-26/h1,8-16,21-22,24,31,33H,17-20H2,2-6H3/t24-/m0/s1 |
| Total Energy | -1582.058515 |
| Entropy | 3.644407D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1582.057571 |
| Standard InChI Key | InChIKey=OKHYPEWPRSKCNF-DEOSSOPVSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)n2nc(C(C)C)c(C[NH](C[C@H](O)COCC#C)C(C)C)c2Oc3ccccc3 |
| SMILES | C#CCOC[C@H](C[NH](C(C)C)Cc1c(nn(c1Oc1ccccc1)c1ccc(cc1)OC)C(C)C)O |
| Gibbs energy | -1582.166229 |
| Thermal correction to Energy | 0.715179 |
| Thermal correction to Enthalpy | 0.716123 |
| Thermal correction to Gibbs energy | 0.607465 |
