| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)N([C@@H](c2cccnc2)C(=O)NC3CCCCC3)C(=O)CNC(=O)c4ccco4)C |
| Molar mass | 488.24236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.09482 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.608193 |
| InChI | InChI=1/C28H32N4O4/c1-19-12-13-20(2)23(16-19)32(25(33)18-30-27(34)24-11-7-15-36-24)26(21-8-6-14-29-17-21)28(35)31-22-9-4-3-5-10-22/h6-8,11-17,22,26H,3-5,9-10,18H2,1-2H3,(H,30,34)(H,31,35)/t26-/m0/s1/f/h30-31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1595.631188 |
| Input SMILES | Cc1ccc(c(c1)N([C@@H](c1cccnc1)C(=O)NC1CCCCC1)C(=O)CNC(=O)c1ccco1)C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H32N4O4/c1-19-12-13-20(2)23(16-19)32(25(33)18-30-27(34)24-11-7-15-36-24)26(21-8-6-14-29-17-21)28(35)31-22-9-4-3-5-10-22/h6-8,11-17,22,26H,3-5,9-10,18H2,1-2H3,(H,30,34)(H,31,35)/t26-/m0/s1 |
| Total Energy | -1595.599128 |
| Entropy | 3.454972D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1595.598184 |
| Standard InChI Key | InChIKey=RXORRFVIILIQNF-SANMLTNESA-N |
| Final Isomeric SMILES | Cc1ccc(C)c(c1)N([C@H](C(=O)NC2CCCCC2)c3cccnc3)C(=O)CNC(=O)c4occc4 |
| SMILES | Cc1ccc(c(c1)N([C@@H](c1cccnc1)C(=O)NC1CCCCC1)C(=O)CNC(=O)c1ccco1)C |
| Gibbs energy | -1595.701194 |
| Thermal correction to Energy | 0.640252 |
| Thermal correction to Enthalpy | 0.641197 |
| Thermal correction to Gibbs energy | 0.538187 |
