| Formula | CH2Cl2 |
| MW | 84.93 |
| InChIKey | YMWUJEATGCHHMB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| 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 | 1.54 |
| logP | 1.4215 |
| PSA | 0 |
| MR | 16.513 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -17.93853 |
| PM7_Total_Energy_ev | -683.53195 |
| PM7_Electronic_Energy_ev | -1538.29551 |
| PM7_Dipole_Debye | 2.03295 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -11.218 |
| PM7_LUMO_Energy_ev | 0.082 |
| PM7_COSMO_Area_square_ang | 97.66 |
| PM7_COSMO_Volue_cubic_ang | 82.06 |
| PM7_Electron_Affinity_ev | -0.082 |
| PM7_Ionization_Energy_ev | 11.218 |
| PM7_Energy_Gap_ev | 11.3 |
| PM7_Global_Hardness_ev | 5.65 |
| PM7_Global_Softness_ev | 0.17699115044247787 |
| PM7_Chemical_Potential_ev | -5.568 |
| PM7_Electronigativity_ev | 5.568 |
| PM7_Back_Donation_Energy_ev | -1.4125 |
| PM7_Electrophilicity_ev | 2.7435950442477877 |
| OPENEYE_Name | dichloromethane |
| SMILES | C(Cl)Cl |
| Canonical_SMILES | ClCCl |
| InChI | 1/CH2Cl2/c2-1-3/h1H2 |
| InChI_3D | 1S/CH2Cl2/c2-1-3/h1H2 |
| AuxInfo | 1/0/N:1,2,3/E:(2,3)/rA:5nCClClHH/rB:s1;s1;s1;s1;/rC:;0,-1,0;0,1,0;.5,0,0;-.5,0,0; |
| Duplicates | ChEBI15767;ChEBI51370_s0;ChEBI193042 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15767.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15767.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15767.sdf |