| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCc2c(sc3c2c(nc(n3)CN4CCOCC4)NCc5ccc(cc5)S(=O)(=O)N)C1 |
| Molar mass | 487.17118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62106 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.549404 |
| InChI | InChI=1/C23H29N5O3S2/c1-15-2-7-18-19(12-15)32-23-21(18)22(26-20(27-23)14-28-8-10-31-11-9-28)25-13-16-3-5-17(6-4-16)33(24,29)30/h3-6,15H,2,7-14H2,1H3,(H2,24,29,30)(H,25,26,27)/t15-/m0/s1/f/h25H,24H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2179.103109 |
| Input SMILES | C[C@H]1CCc2c(C1)sc1c2c(NCc2ccc(cc2)S(=O)(=O)N)nc(n1)CN1CCOCC1 |
| Number of orbitals | 561 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C23H29N5O3S2/c1-15-2-7-18-19(12-15)32-23-21(18)22(26-20(27-23)14-28-8-10-31-11-9-28)25-13-16-3-5-17(6-4-16)33(24,29)30/h3-6,15H,2,7-14H2,1H3,(H2,24,29,30)(H,25,26,27)/t15-/m0/s1 |
| Total Energy | -2179.074372 |
| Entropy | 3.196244D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2179.073428 |
| Standard InChI Key | InChIKey=DVNZMIYJJOAFNI-HNNXBMFYSA-N |
| Final Isomeric SMILES | CCCC(=O)OC[C@@H](O)C[NH](C[C]1[CH][CH][CH][CH][C]1F)C[C@@H]2CC(=NO2)[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 |
| SMILES | C[C@H]1CC[C]2=C(C1)S[C]1[C]2[C]([N][C]([N]1)CN1CCOCC1)NC[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N |
| Gibbs energy | -2179.168724 |
| Thermal correction to Energy | 0.578141 |
| Thermal correction to Enthalpy | 0.579085 |
| Thermal correction to Gibbs energy | 0.483789 |
