| Formula | C2H6O2 |
| MW | 62.07 |
| InChIKey | VHWYCFISAQVCCP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.45 |
| logP | -0.4174 |
| PSA | 29.46 |
| MR | 13.9748 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -89.27231 |
| PM7_Total_Energy_ev | -917.06793 |
| PM7_Electronic_Energy_ev | -2797.06123 |
| PM7_Dipole_Debye | 0.60405 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.586 |
| PM7_LUMO_Energy_ev | 2.177 |
| PM7_COSMO_Area_square_ang | 97.97 |
| PM7_COSMO_Volue_cubic_ang | 81.02 |
| PM7_Electron_Affinity_ev | -2.177 |
| PM7_Ionization_Energy_ev | 10.586 |
| PM7_Energy_Gap_ev | 12.763 |
| PM7_Global_Hardness_ev | 6.3815 |
| PM7_Global_Softness_ev | 0.15670296952127244 |
| PM7_Chemical_Potential_ev | -4.2045 |
| PM7_Electronigativity_ev | 4.2045 |
| PM7_Back_Donation_Energy_ev | -1.595375 |
| PM7_Electrophilicity_ev | 1.3850834639191412 |
| OPENEYE_Name | methoxymethanol |
| SMILES | COCO |
| Canonical_SMILES | COCO |
| InChI | 1/C2H6O2/c1-4-2-3/h3H,2H2,1H3 |
| InChI_3D | 1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3 |
| AuxInfo | 1/0/N:1,2,3,4/rA:10nCCOOHHHHHH/rB:;s2;s1s2;s1;s1;s1;s2;s2;s3;/rC:;0,2,0;0,3,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0;.5,2,0;-.5,2,0;-.433,3.25,0; |
| Duplicates | ChEBI46791 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46791.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46791.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46791.sdf |