| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1NC(=O)N(CC(=O)Nc2cc(nn2c3ccc(cc3)OC)C(C)(C)C)C(C)C)C |
| Molar mass | 491.28964 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.85808 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.66347 |
| InChI | InChI=1/C28H41N5O3/c1-18(2)32(27(35)30-26-19(3)10-9-11-20(26)4)17-25(34)29-24-16-23(28(5,6)7)31-33(24)21-12-14-22(36-8)15-13-21/h9-15,18,23-24,31H,16-17H2,1-8H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1578.045044 |
| Input SMILES | COc1ccc(cc1)n1nc(cc1NC(=O)CN(C(=O)Nc1c(C)cccc1C)C(C)C)C(C)(C)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C28H41N5O3/c1-18(2)32(27(35)30-26-19(3)10-9-11-20(26)4)17-25(34)29-24-16-23(28(5,6)7)31-33(24)21-12-14-22(36-8)15-13-21/h9-15,18,23-24,31H,16-17H2,1-8H3,(H,29,34)(H,30,35)/t23-,24-/m0/s1 |
| Total Energy | -1578.009822 |
| Entropy | 3.668120D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.008878 |
| Standard InChI Key | InChIKey=DKYMFRIBEJDAAE-ZEQRLZLVSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)N2N[C@@H](C[C@H]2NC(=O)CN(C(C)C)C(=O)Nc3c(C)cccc3C)C(C)(C)C |
| SMILES | COc1ccc(cc1)N1N[C@@H](C[C@H]1NC(=O)CN(C(=O)Nc1c(C)cccc1C)C(C)C)C(C)(C)C |
| Gibbs energy | -1578.118243 |
| Thermal correction to Energy | 0.698692 |
| Thermal correction to Enthalpy | 0.699636 |
| Thermal correction to Gibbs energy | 0.590271 |
