| Formula | C2HCl3O |
| MW | 147.39 |
| InChIKey | HFFLGKNGCAIQMO-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 2 |
| 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 | 1.4 |
| logP | 1.5555 |
| PSA | 17.07 |
| MR | 26.354 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -45.57913 |
| PM7_Total_Energy_ev | -1354.4985 |
| PM7_Electronic_Energy_ev | -4193.8154 |
| PM7_Dipole_Debye | 1.70521 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.124 |
| PM7_LUMO_Energy_ev | -1.389 |
| PM7_COSMO_Area_square_ang | 136.43 |
| PM7_COSMO_Volue_cubic_ang | 130.84 |
| PM7_Electron_Affinity_ev | 1.389 |
| PM7_Ionization_Energy_ev | 11.124 |
| PM7_Energy_Gap_ev | 9.735 |
| PM7_Global_Hardness_ev | 4.8675 |
| PM7_Global_Softness_ev | 0.2054442732408834 |
| PM7_Chemical_Potential_ev | -6.2565 |
| PM7_Electronigativity_ev | 6.2565 |
| PM7_Back_Donation_Energy_ev | -1.216875 |
| PM7_Electrophilicity_ev | 4.020933975346687 |
| OPENEYE_Name | 2,2,2-trichloroacetaldehyde |
| SMILES | C(=O)C(Cl)(Cl)Cl |
| Canonical_SMILES | O=CC(Cl)(Cl)Cl |
| InChI | 1/C2HCl3O/c3-2(4,5)1-6/h1H |
| InChI_3D | 1S/C2HCl3O/c3-2(4,5)1-6/h1H |
| AuxInfo | 1/0/N:1,2,4,5,6,3/E:(3,4,5)/rA:7nCCOClClClH/rB:s1;d1;s2;s2;s2;s1;/rC:;-.5,-.866,0;1,0,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;-.25,.433,0; |
| Duplicates | DB02650 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02650.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02650.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02650.sdf |