| Formula | C2H5ClO |
| MW | 80.51 |
| InChIKey | SZIFAVKTNFCBPC-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.05 |
| logP | 0.2175 |
| PSA | 20.23 |
| MR | 17.6858 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -59.8629 |
| PM7_Total_Energy_ev | -875.44635 |
| PM7_Electronic_Energy_ev | -2558.4807 |
| PM7_Dipole_Debye | 3.40711 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.794 |
| PM7_LUMO_Energy_ev | 0.797 |
| PM7_COSMO_Area_square_ang | 107.04 |
| PM7_COSMO_Volue_cubic_ang | 92.13 |
| PM7_Electron_Affinity_ev | -0.797 |
| PM7_Ionization_Energy_ev | 10.794 |
| PM7_Energy_Gap_ev | 11.591 |
| PM7_Global_Hardness_ev | 5.7955 |
| PM7_Global_Softness_ev | 0.1725476662928134 |
| PM7_Chemical_Potential_ev | -4.9985 |
| PM7_Electronigativity_ev | 4.9985 |
| PM7_Back_Donation_Energy_ev | -1.448875 |
| PM7_Electrophilicity_ev | 2.155551915279096 |
| OPENEYE_Name | 2-chloroethanol |
| SMILES | C(CCl)O |
| Canonical_SMILES | OCCCl |
| InChI | 1/C2H5ClO/c3-1-2-4/h4H,1-2H2 |
| InChI_3D | 1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 |
| AuxInfo | 1/0/N:2,1,4,3/rA:9nCCOClHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;/rC:;1,0,0;-1,0,0;2,0,0;0,-.5,0;0,.5,0;1,-.5,0;1,.5,0;-1.25,-.433,0; |
| Duplicates | ChEBI28200 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28200.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28200.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28200.sdf |