| Formula | CHCl3 |
| MW | 119.38 |
| InChIKey | HEDRZPFGACZZDS-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| 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 | 1.74 |
| logP | 1.9864 |
| PSA | 0 |
| MR | 21.309 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -19.29717 |
| PM7_Total_Energy_ev | -936.75674 |
| PM7_Electronic_Energy_ev | -2341.71538 |
| PM7_Dipole_Debye | 1.46171 |
| PM7_Point_Group | C3v |
| PM7_HOMO_Energy_ev | -11.604 |
| PM7_LUMO_Energy_ev | -0.756 |
| PM7_COSMO_Area_square_ang | 116.2 |
| PM7_COSMO_Volue_cubic_ang | 104.64 |
| PM7_Electron_Affinity_ev | 0.756 |
| PM7_Ionization_Energy_ev | 11.604 |
| PM7_Energy_Gap_ev | 10.848 |
| PM7_Global_Hardness_ev | 5.424 |
| PM7_Global_Softness_ev | 0.18436578171091444 |
| PM7_Chemical_Potential_ev | -6.18 |
| PM7_Electronigativity_ev | 6.18 |
| PM7_Back_Donation_Energy_ev | -1.356 |
| PM7_Electrophilicity_ev | 3.5206858407079644 |
| OPENEYE_Name | chloroform |
| SMILES | C(Cl)(Cl)Cl |
| Canonical_SMILES | ClC(Cl)Cl |
| InChI | 1/CHCl3/c2-1(3)4/h1H |
| InChI_3D | 1S/CHCl3/c2-1(3)4/h1H |
| AuxInfo | 1/0/N:1,2,3,4/E:(2,3,4)/rA:5nCClClClH/rB:s1;s1;s1;s1;/rC:;1,0,0;0,-1,0;0,1,0;-.5,0,0; |
| Duplicates | DB11387 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11387.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11387.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11387.sdf |