| Formula | CH4O2 |
| MW | 48.04 |
| InChIKey | CKFGINPQOCXMAZ-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 | 2 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.19 |
| logP | -1.0715 |
| PSA | 40.46 |
| MR | 9.2446 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -94.18214 |
| PM7_Total_Energy_ev | -767.52913 |
| PM7_Electronic_Energy_ev | -1907.54401 |
| PM7_Dipole_Debye | 0.9056 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -11.551 |
| PM7_LUMO_Energy_ev | 2.628 |
| PM7_COSMO_Area_square_ang | 77.11 |
| PM7_COSMO_Volue_cubic_ang | 58.36 |
| PM7_Electron_Affinity_ev | -2.628 |
| PM7_Ionization_Energy_ev | 11.551 |
| PM7_Energy_Gap_ev | 14.179 |
| PM7_Global_Hardness_ev | 7.0895 |
| PM7_Global_Softness_ev | 0.14105367092178575 |
| PM7_Chemical_Potential_ev | -4.4615 |
| PM7_Electronigativity_ev | 4.4615 |
| PM7_Back_Donation_Energy_ev | -1.772375 |
| PM7_Electrophilicity_ev | 1.403835407997743 |
| OPENEYE_Name | methanediol |
| SMILES | C(O)O |
| Canonical_SMILES | OCO |
| InChI | 1/CH4O2/c2-1-3/h2-3H,1H2 |
| InChI_3D | 1S/CH4O2/c2-1-3/h2-3H,1H2 |
| AuxInfo | 1/0/N:1,2,3/E:(2,3)/rA:7nCOOHHHH/rB:s1;s1;s1;s1;s2;s3;/rC:;1,0,0;-1,0,0;0,-.5,0;0,.5,0;1.25,.433,0;-1.25,-.433,0; |
| Duplicates | ChEBI48397 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48397.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48397.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48397.sdf |