| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)c2cc3n(n2)C[C@](N(C3=O)C)(C)C(=O)NC4CCCCC4 |
| Molar mass | 437.24269 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49344 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.572736 |
| InChI | InChI=1/C24H31N5O3/c1-15-10-11-18(16(2)12-15)26-21(30)19-13-20-22(31)28(4)24(3,14-29(20)27-19)23(32)25-17-8-6-5-7-9-17/h10-13,17H,5-9,14H2,1-4H3,(H,25,32)(H,26,30)/t24-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1423.210469 |
| Input SMILES | Cc1ccc(c(c1)C)NC(=O)c1nn2c(c1)C(=O)N([C@@](C2)(C)C(=O)NC1CCCCC1)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H31N5O3/c1-15-10-11-18(16(2)12-15)26-21(30)19-13-20-22(31)28(4)24(3,14-29(20)27-19)23(32)25-17-8-6-5-7-9-17/h10-13,17H,5-9,14H2,1-4H3,(H,25,32)(H,26,30)/t24-/m1/s1 |
| Total Energy | -1423.181454 |
| Entropy | 3.207412D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1423.18051 |
| Standard InChI Key | InChIKey=DVQZLVFHVJLCDV-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)[C]2[CH][C]3N(C[C@@](C)(N(C)C3=O)C(=O)NC4CCCCC4)[N]2)[C](C)[CH]1 |
| SMILES | O=C([C@@]1(C)C[N@]2[N][C]([CH][C]2C(=O)N1C)C(=O)N[C]1[CH][CH][C]([CH][C]1C)C)NC1CCCCC1 |
| Gibbs energy | -1423.276139 |
| Thermal correction to Energy | 0.601751 |
| Thermal correction to Enthalpy | 0.602695 |
| Thermal correction to Gibbs energy | 0.507066 |
