| Formula | CCl2O |
| MW | 98.92 |
| InChIKey | YGYAWVDWMABLBF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.59 |
| logP | 1.584 |
| PSA | 17.07 |
| MR | 17.102 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -44.97211 |
| PM7_Total_Energy_ev | -951.55878 |
| PM7_Electronic_Energy_ev | -2212.15793 |
| PM7_Dipole_Debye | 0.6106 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -11.886 |
| PM7_LUMO_Energy_ev | -1.521 |
| PM7_COSMO_Area_square_ang | 103.38 |
| PM7_COSMO_Volue_cubic_ang | 87.73 |
| PM7_Electron_Affinity_ev | 1.521 |
| PM7_Ionization_Energy_ev | 11.886 |
| PM7_Energy_Gap_ev | 10.365 |
| PM7_Global_Hardness_ev | 5.1825 |
| PM7_Global_Softness_ev | 0.1929570670525808 |
| PM7_Chemical_Potential_ev | -6.7035 |
| PM7_Electronigativity_ev | 6.7035 |
| PM7_Back_Donation_Energy_ev | -1.295625 |
| PM7_Electrophilicity_ev | 4.335447395079595 |
| OPENEYE_Name | carbonyl dichloride |
| SMILES | C(=O)(Cl)Cl |
| Canonical_SMILES | ClC(=O)Cl |
| InChI | 1/CCl2O/c2-1(3)4 |
| InChI_3D | 1S/CCl2O/c2-1(3)4 |
| AuxInfo | 1/0/N:1,3,4,2/E:(2,3)/rA:4nCOClCl/rB:d1;s1;s1;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0; |
| Duplicates | ChEBI29365 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29365.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29365.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29365.sdf |