| Formula | C2HCl3 |
| MW | 131.39 |
| InChIKey | XSTXAVWGXDQKEL-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.48 |
| logP | 2.5017 |
| PSA | 0 |
| MR | 25.642 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -1.81888 |
| PM7_Total_Energy_ev | -1059.08444 |
| PM7_Electronic_Energy_ev | -2942.90593 |
| PM7_Dipole_Debye | 1.09351 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.316 |
| PM7_LUMO_Energy_ev | -0.684 |
| PM7_COSMO_Area_square_ang | 130.02 |
| PM7_COSMO_Volue_cubic_ang | 119.21 |
| PM7_Electron_Affinity_ev | 0.684 |
| PM7_Ionization_Energy_ev | 10.316 |
| PM7_Energy_Gap_ev | 9.632 |
| PM7_Global_Hardness_ev | 4.816 |
| PM7_Global_Softness_ev | 0.20764119601328904 |
| PM7_Chemical_Potential_ev | -5.5 |
| PM7_Electronigativity_ev | 5.5 |
| PM7_Back_Donation_Energy_ev | -1.204 |
| PM7_Electrophilicity_ev | 3.1405730897009967 |
| OPENEYE_Name | 1,1,2-trichloroethylene |
| SMILES | C(=C(Cl)Cl)Cl |
| Canonical_SMILES | ClC=C(Cl)Cl |
| InChI | 1/C2HCl3/c3-1-2(4)5/h1H |
| InChI_3D | 1S/C2HCl3/c3-1-2(4)5/h1H |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(4,5)/rA:6nCCClClClH/rB:d1;s1;s2;s2;s1;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;1.5,-.866,0;-.25,.433,0; |
| Duplicates | DB13323 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13323.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13323.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13323.sdf |