| Formula | CH2ClNO |
| MW | 79.49 |
| InChIKey | CKDWPUIZGOQOOM-ZZOWFUDINA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.1 |
| logP | 1.0042 |
| PSA | 43.09 |
| MR | 15.0134 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -52.91309 |
| PM7_Total_Energy_ev | -898.64228 |
| PM7_Electronic_Energy_ev | -2334.55554 |
| PM7_Dipole_Debye | 3.80005 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.175 |
| PM7_LUMO_Energy_ev | -0.135 |
| PM7_COSMO_Area_square_ang | 95.79 |
| PM7_COSMO_Volue_cubic_ang | 78.92 |
| PM7_Electron_Affinity_ev | 0.135 |
| PM7_Ionization_Energy_ev | 11.175 |
| PM7_Energy_Gap_ev | 11.04 |
| PM7_Global_Hardness_ev | 5.52 |
| PM7_Global_Softness_ev | 0.18115942028985507 |
| PM7_Chemical_Potential_ev | -5.655 |
| PM7_Electronigativity_ev | 5.655 |
| PM7_Back_Donation_Energy_ev | -1.38 |
| PM7_Electrophilicity_ev | 2.896650815217391 |
| OPENEYE_Name | carbamoyl chloride |
| SMILES | C(=O)(N)Cl |
| Canonical_SMILES | NC(=O)Cl |
| InChI | 1/CH2ClNO/c2-1(3)4/h(H2,3,4)/f/h3H2 |
| InChI_3D | 1S/CH2ClNO/c2-1(3)4/h(H2,3,4) |
| AuxInfo | 1/1/N:1,4,2,3/F:m/rA:6nCNOClHH/rB:s1;d1;s1;s2;s2;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.25,-1.299,0;-1,-.866,0; |
| Duplicates | ChEBI192410 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192410.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192410.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192410.sdf |