| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)C(=O)N2CCC3(CC2)N([C@H](CO3)C(=O)NC[C@H]4CCCO4)C(=O)c5ccco5 |
| Molar mass | 497.2162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.42379 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.599307 |
| InChI | InChI=1/C26H31N3O7/c1-33-19-6-2-5-18(15-19)24(31)28-11-9-26(10-12-28)29(25(32)22-8-4-14-35-22)21(17-36-26)23(30)27-16-20-7-3-13-34-20/h2,4-6,8,14-15,20-21H,3,7,9-13,16-17H2,1H3,(H,27,30)/t20-,21-/m1/s1/f/h27H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1689.404653 |
| Input SMILES | COc1cccc(c1)C(=O)N1CCC2(CC1)OC[C@@H](N2C(=O)c1ccco1)C(=O)NC[C@H]1CCCO1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C26H31N3O7/c1-33-19-6-2-5-18(15-19)24(31)28-11-9-26(10-12-28)29(25(32)22-8-4-14-35-22)21(17-36-26)23(30)27-16-20-7-3-13-34-20/h2,4-6,8,14-15,20-21H,3,7,9-13,16-17H2,1H3,(H,27,30)/t20-,21-/m1/s1 |
| Total Energy | -1689.374164 |
| Entropy | 3.279926D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1689.37322 |
| Standard InChI Key | InChIKey=XSILMXUOOSOZNC-NHCUHLMSSA-N |
| Final Isomeric SMILES | COc1cccc(c1)C(=O)N2CCC3(CC2)OC[C@@H](N3C(=O)c4occc4)C(=O)NC[C@H]5CCCO5 |
| SMILES | COc1cccc(c1)C(=O)N1CCC2(CC1)OC[C@@H](N2C(=O)c1ccco1)C(=O)NC[C@H]1CCCO1 |
| Gibbs energy | -1689.471011 |
| Thermal correction to Energy | 0.629796 |
| Thermal correction to Enthalpy | 0.63074 |
| Thermal correction to Gibbs energy | 0.532949 |
