| Formula | CHBrCl2 |
| MW | 163.83 |
| InChIKey | FMWLUWPQPKEARP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 4 |
| 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 | 1.92 |
| logP | 2.1425 |
| PSA | 0 |
| MR | 24.383 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -8.01641 |
| PM7_Total_Energy_ev | -892.23044 |
| PM7_Electronic_Energy_ev | -2245.11265 |
| PM7_Dipole_Debye | 1.42411 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.959 |
| PM7_LUMO_Energy_ev | -0.776 |
| PM7_COSMO_Area_square_ang | 121.07 |
| PM7_COSMO_Volue_cubic_ang | 110.92 |
| PM7_Electron_Affinity_ev | 0.776 |
| PM7_Ionization_Energy_ev | 10.959 |
| PM7_Energy_Gap_ev | 10.183 |
| PM7_Global_Hardness_ev | 5.0915 |
| PM7_Global_Softness_ev | 0.1964057743297653 |
| PM7_Chemical_Potential_ev | -5.8675 |
| PM7_Electronigativity_ev | 5.8675 |
| PM7_Back_Donation_Energy_ev | -1.272875 |
| PM7_Electrophilicity_ev | 3.3808854217814 |
| OPENEYE_Name | bromo(dichloro)methane |
| SMILES | C(Cl)(Cl)Br |
| Canonical_SMILES | ClC(Br)Cl |
| InChI | 1/CHBrCl2/c2-1(3)4/h1H |
| InChI_3D | 1S/CHBrCl2/c2-1(3)4/h1H |
| AuxInfo | 1/0/N:1,4,2,3/E:(3,4)/rA:5nCClClBrH/rB:s1;s1;s1;s1;/rC:;1,0,0;0,-1,0;0,1,0;-.5,0,0; |
| Duplicates | ChEBI34591 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34591.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34591.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34591.sdf |