| Formula | C2H4O |
| MW | 44.05 |
| InChIKey | IKHGUXGNUITLKF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| 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 | 0.06 |
| logP | 0.2052 |
| PSA | 17.07 |
| MR | 11.928 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -40.18117 |
| PM7_Total_Energy_ev | -594.77382 |
| PM7_Electronic_Energy_ev | -1502.36108 |
| PM7_Dipole_Debye | 3.09959 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.287 |
| PM7_LUMO_Energy_ev | 0.564 |
| PM7_COSMO_Area_square_ang | 81.27 |
| PM7_COSMO_Volue_cubic_ang | 63.36 |
| PM7_Electron_Affinity_ev | -0.564 |
| PM7_Ionization_Energy_ev | 10.287 |
| PM7_Energy_Gap_ev | 10.851 |
| PM7_Global_Hardness_ev | 5.4255 |
| PM7_Global_Softness_ev | 0.184314809694959 |
| PM7_Chemical_Potential_ev | -4.8615 |
| PM7_Electronigativity_ev | 4.8615 |
| PM7_Back_Donation_Energy_ev | -1.356375 |
| PM7_Electrophilicity_ev | 2.178064901852364 |
| OPENEYE_Name | acetaldehyde |
| SMILES | C(=O)C |
| Canonical_SMILES | CC=O |
| InChI | 1/C2H4O/c1-2-3/h2H,1H3 |
| InChI_3D | 1S/C2H4O/c1-2-3/h2H,1H3 |
| AuxInfo | 1/0/N:2,1,3/rA:7nCCOHHHH/rB:s1;d1;s1;s2;s2;s2;/rC:;-.5,-.866,0;1,0,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0; |
| Duplicates | ChEBI16571 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16571.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16571.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16571.sdf |