| Formula | C2Cl4 |
| MW | 165.83 |
| InChIKey | CYTYCFOTNPOANT-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| 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 | 3.6 |
| logP | 3.0682 |
| PSA | 0 |
| MR | 30.438 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -3.18369 |
| PM7_Total_Energy_ev | -1312.29857 |
| PM7_Electronic_Energy_ev | -3944.29868 |
| PM7_Dipole_Debye | 0.00046 |
| PM7_Point_Group | D2h |
| PM7_HOMO_Energy_ev | -10.323 |
| PM7_LUMO_Energy_ev | -1.033 |
| PM7_COSMO_Area_square_ang | 147.01 |
| PM7_COSMO_Volue_cubic_ang | 141.18 |
| PM7_Electron_Affinity_ev | 1.033 |
| PM7_Ionization_Energy_ev | 10.323 |
| PM7_Energy_Gap_ev | 9.29 |
| PM7_Global_Hardness_ev | 4.645 |
| PM7_Global_Softness_ev | 0.21528525296017223 |
| PM7_Chemical_Potential_ev | -5.678 |
| PM7_Electronigativity_ev | 5.678 |
| PM7_Back_Donation_Energy_ev | -1.16125 |
| PM7_Electrophilicity_ev | 3.4703642626480087 |
| OPENEYE_Name | 1,1,2,2-tetrachloroethylene |
| SMILES | C(=C(Cl)Cl)(Cl)Cl |
| Canonical_SMILES | ClC(=C(Cl)Cl)Cl |
| InChI | 1/C2Cl4/c3-1(4)2(5)6 |
| InChI_3D | 1S/C2Cl4/c3-1(4)2(5)6 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/rA:6nCCClClClCl/rB:d1;s1;s1;s2;s2;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;1.5,-.866,0; |
| Duplicates | ChEBI17300 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17300.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17300.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17300.sdf |