| Formula | C2H4Cl2 |
| MW | 98.96 |
| InChIKey | WSLDOOZREJYCGB-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| 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 | 1.45 |
| logP | 1.464 |
| PSA | 0 |
| MR | 21.32 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -28.6875 |
| PM7_Total_Energy_ev | -833.74969 |
| PM7_Electronic_Energy_ev | -2377.77811 |
| PM7_Dipole_Debye | 3.17948 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -11.027 |
| PM7_LUMO_Energy_ev | 0.324 |
| PM7_COSMO_Area_square_ang | 115.38 |
| PM7_COSMO_Volue_cubic_ang | 103.61 |
| PM7_Electron_Affinity_ev | -0.324 |
| PM7_Ionization_Energy_ev | 11.027 |
| PM7_Energy_Gap_ev | 11.351 |
| PM7_Global_Hardness_ev | 5.6755 |
| PM7_Global_Softness_ev | 0.1761959298740199 |
| PM7_Chemical_Potential_ev | -5.3515 |
| PM7_Electronigativity_ev | 5.3515 |
| PM7_Back_Donation_Energy_ev | -1.418875 |
| PM7_Electrophilicity_ev | 2.5229981719672274 |
| OPENEYE_Name | 1,2-dichloroethane |
| SMILES | C(CCl)Cl |
| Canonical_SMILES | ClCCCl |
| InChI | 1/C2H4Cl2/c3-1-2-4/h1-2H2 |
| InChI_3D | 1S/C2H4Cl2/c3-1-2-4/h1-2H2 |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:8nCCClClHHHH/rB:s1;s1;s2;s1;s1;s2;s2;/rC:;0,-1,0;0,1,0;0,-2,0;.5,0,0;-.5,0,0;-.5,-1,0;.5,-1,0; |
| Duplicates | DB03733 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03733.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03733.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03733.sdf |