| Formula | CHBr2Cl |
| MW | 208.28 |
| InChIKey | GATVIKZLVQHOMN-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 | 2.1 |
| logP | 2.2986 |
| PSA | 0 |
| MR | 27.457 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 1.49083 |
| PM7_Total_Energy_ev | -847.78059 |
| PM7_Electronic_Energy_ev | -2145.12572 |
| PM7_Dipole_Debye | 1.33658 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.704 |
| PM7_LUMO_Energy_ev | -0.842 |
| PM7_COSMO_Area_square_ang | 125.88 |
| PM7_COSMO_Volue_cubic_ang | 117.3 |
| PM7_Electron_Affinity_ev | 0.842 |
| PM7_Ionization_Energy_ev | 10.704 |
| PM7_Energy_Gap_ev | 9.862 |
| PM7_Global_Hardness_ev | 4.931 |
| PM7_Global_Softness_ev | 0.2027986209693774 |
| PM7_Chemical_Potential_ev | -5.773 |
| PM7_Electronigativity_ev | 5.773 |
| PM7_Back_Donation_Energy_ev | -1.23275 |
| PM7_Electrophilicity_ev | 3.379388460758467 |
| OPENEYE_Name | dibromo(chloro)methane |
| SMILES | C(Cl)(Br)Br |
| Canonical_SMILES | ClC(Br)Br |
| InChI | 1/CHBr2Cl/c2-1(3)4/h1H |
| InChI_3D | 1S/CHBr2Cl/c2-1(3)4/h1H |
| AuxInfo | 1/0/N:1,3,4,2/E:(2,3)/rA:5nCClBrBrH/rB:s1;s1;s1;s1;/rC:;1,0,0;0,-1,0;0,1,0;-.5,0,0; |
| Duplicates | ChEBI34627 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34627.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34627.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34627.sdf |