| Formula | CCl4 |
| MW | 153.82 |
| InChIKey | VZGDMQKNWNREIO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| 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 | 2.42 |
| logP | 2.5529 |
| PSA | 0 |
| MR | 26.143 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -20.35553 |
| PM7_Total_Energy_ev | -1189.96731 |
| PM7_Electronic_Energy_ev | -3296.38153 |
| PM7_Dipole_Debye | 0.00017 |
| PM7_Point_Group | Td |
| PM7_HOMO_Energy_ev | -12.036 |
| PM7_LUMO_Energy_ev | -1.673 |
| PM7_COSMO_Area_square_ang | 132.95 |
| PM7_COSMO_Volue_cubic_ang | 127.26 |
| PM7_Electron_Affinity_ev | 1.673 |
| PM7_Ionization_Energy_ev | 12.036 |
| PM7_Energy_Gap_ev | 10.363 |
| PM7_Global_Hardness_ev | 5.1815 |
| PM7_Global_Softness_ev | 0.1929943066679533 |
| PM7_Chemical_Potential_ev | -6.8545 |
| PM7_Electronigativity_ev | 6.8545 |
| PM7_Back_Donation_Energy_ev | -1.295375 |
| PM7_Electrophilicity_ev | 4.533838680883914 |
| OPENEYE_Name | carbon tetrachloride |
| SMILES | C(Cl)(Cl)(Cl)Cl |
| Canonical_SMILES | ClC(Cl)(Cl)Cl |
| InChI | 1/CCl4/c2-1(3,4)5 |
| InChI_3D | 1S/CCl4/c2-1(3,4)5 |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(2,3,4,5)/rA:5nCClClClCl/rB:s1;s1;s1;s1;/rC:;1,0,0;0,-1,0;0,1,0;-1,0,0; |
| Duplicates | ChEBI27385 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27385.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27385.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27385.sdf |