| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1NC(=O)c2c3n(cn2)C[C@@](N(C3=O)C4CC4)(C)C(=O)NC5CCCC5)Cl |
| Molar mass | 469.18807 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53507 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.539419 |
| InChI | InChI=1/C24H28ClN5O3/c1-14-11-15(25)7-10-18(14)28-21(31)19-20-22(32)30(17-8-9-17)24(2,12-29(20)13-26-19)23(33)27-16-5-3-4-6-16/h7,10-11,13,16-17H,3-6,8-9,12H2,1-2H3,(H,27,33)(H,28,31)/t24-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1880.939114 |
| Input SMILES | Clc1ccc(c(c1)C)NC(=O)c1ncn2c1C(=O)N([C@](C2)(C)C(=O)NC1CCCC1)C1CC1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28ClN5O3/c1-14-11-15(25)7-10-18(14)28-21(31)19-20-22(32)30(17-8-9-17)24(2,12-29(20)13-26-19)23(33)27-16-5-3-4-6-16/h7,10-11,13,16-17H,3-6,8-9,12H2,1-2H3,(H,27,33)(H,28,31)/t24-/m0/s1 |
| Total Energy | -1880.91005 |
| Entropy | 3.238974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1880.909106 |
| Standard InChI Key | InChIKey=LVXGWARRAODIHA-DEOSSOPVSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](Cl)[CH][CH][C]1NC(=O)[C]2[N][CH]N3C[C@](C)(N(C4CC4)C(=O)[C]23)C(=O)NC5CCCC5 |
| SMILES | O=[C]([NH]C1CCCC1)[C@]1(C)C[N@@]2[CH][N][C]([C]2C(=O)N1C1CC1)C(=O)N[C]1[CH][CH][C]([CH][C]1C)Cl |
| Gibbs energy | -1881.005676 |
| Thermal correction to Energy | 0.568483 |
| Thermal correction to Enthalpy | 0.569427 |
| Thermal correction to Gibbs energy | 0.472857 |
