| Formula | C2H5Cl |
| MW | 64.51 |
| InChIKey | HRYZWHHZPQKTII-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| 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 | 1.34 |
| logP | 1.2451 |
| PSA | 0 |
| MR | 16.524 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -25.07052 |
| PM7_Total_Energy_ev | -580.43 |
| PM7_Electronic_Energy_ev | -1592.7084 |
| PM7_Dipole_Debye | 2.42977 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.809 |
| PM7_LUMO_Energy_ev | 0.942 |
| PM7_COSMO_Area_square_ang | 96.4 |
| PM7_COSMO_Volue_cubic_ang | 80.51 |
| PM7_Electron_Affinity_ev | -0.942 |
| PM7_Ionization_Energy_ev | 10.809 |
| PM7_Energy_Gap_ev | 11.751 |
| PM7_Global_Hardness_ev | 5.8755 |
| PM7_Global_Softness_ev | 0.17019828099736192 |
| PM7_Chemical_Potential_ev | -4.9335 |
| PM7_Electronigativity_ev | 4.9335 |
| PM7_Back_Donation_Energy_ev | -1.468875 |
| PM7_Electrophilicity_ev | 2.0712639137094717 |
| OPENEYE_Name | chloroethane |
| SMILES | CCCl |
| Canonical_SMILES | CCCl |
| InChI | 1/C2H5Cl/c1-2-3/h2H2,1H3 |
| InChI_3D | 1S/C2H5Cl/c1-2-3/h2H2,1H3 |
| AuxInfo | 1/0/N:1,2,3/rA:8nCCClHHHHH/rB:s1;s2;s1;s1;s1;s2;s2;/rC:;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;.5,1,0;-.5,1,0; |
| Duplicates | DB13259 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13259.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13259.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13259.sdf |