| Formula | CHClO2 |
| MW | 80.47 |
| InChIKey | AOGYCOYQMAVAFD-TULZNQERNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.35 |
| logP | 0.9032 |
| PSA | 37.3 |
| MR | 13.8778 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -88.1428 |
| PM7_Total_Energy_ev | -993.77655 |
| PM7_Electronic_Energy_ev | -2422.10319 |
| PM7_Dipole_Debye | 2.55948 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.924 |
| PM7_LUMO_Energy_ev | -0.742 |
| PM7_COSMO_Area_square_ang | 91.97 |
| PM7_COSMO_Volue_cubic_ang | 74.78 |
| PM7_Electron_Affinity_ev | 0.742 |
| PM7_Ionization_Energy_ev | 11.924 |
| PM7_Energy_Gap_ev | 11.182 |
| PM7_Global_Hardness_ev | 5.591 |
| PM7_Global_Softness_ev | 0.17885888034340905 |
| PM7_Chemical_Potential_ev | -6.333 |
| PM7_Electronigativity_ev | 6.333 |
| PM7_Back_Donation_Energy_ev | -1.39775 |
| PM7_Electrophilicity_ev | 3.5867366302986943 |
| OPENEYE_Name | carbonochloridic acid |
| SMILES | C(=O)(O)Cl |
| Canonical_SMILES | OC(=O)Cl |
| InChI | 1/CHClO2/c2-1(3)4/h(H,3,4)/f/h3H |
| InChI_3D | 1S/CHClO2/c2-1(3)4/h(H,3,4) |
| AuxInfo | 1/1/N:1,4,2,3/E:(3,4)/F:1,4,3,2/rA:5nCOOClH/rB:d1;s1;s1;s3;/rC:;1,0,0;-.5,-.866,0;-.5,.866,0;-.25,-1.299,0; |
| Duplicates | ChEBI192415 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192415.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192415.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192415.sdf |