| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N4CCOCC4 |
| Molar mass | 436.24744 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69807 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.588714 |
| InChI | InChI=1/C25H32N4O3/c1-18-5-8-21(9-6-18)27-25(31)24(30)26-17-23(29-12-14-32-15-13-29)20-7-10-22-19(16-20)4-3-11-28(22)2/h5-10,16,23H,3-4,11-15,17H2,1-2H3,(H,26,30)(H,27,31)/t23-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1407.162047 |
| Input SMILES | Cc1ccc(cc1)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCOCC1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C25H32N4O3/c1-18-5-8-21(9-6-18)27-25(31)24(30)26-17-23(29-12-14-32-15-13-29)20-7-10-22-19(16-20)4-3-11-28(22)2/h5-10,16,23H,3-4,11-15,17H2,1-2H3,(H,26,30)(H,27,31)/t23-/m0/s1 |
| Total Energy | -1407.133794 |
| Entropy | 3.172732D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1407.13285 |
| Standard InChI Key | InChIKey=OVHMPNOKVVYHJW-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)C(=O)NC[C@@H]([C]2[CH][CH][C]3[C]([CH]2)CCCN3C)N4CCOCC4 |
| SMILES | O=[C]([NH][C]1[CH][CH][C]([CH][CH]1)C)[C]([NH]C[C@@H]([C]1[CH][CH][C]2[C]([CH]1)CCCN2C)N1CCOCC1)=O |
| Gibbs energy | -1407.227445 |
| Thermal correction to Energy | 0.616966 |
| Thermal correction to Enthalpy | 0.61791 |
| Thermal correction to Gibbs energy | 0.523316 |
