| Formula | C3H8O |
| MW | 60.1 |
| InChIKey | XOBKSJJDNFUZPF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 12 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 11 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.58 |
| logP | 0.6527 |
| PSA | 9.23 |
| MR | 17.62 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -50.65364 |
| PM7_Total_Energy_ev | -771.63215 |
| PM7_Electronic_Energy_ev | -2627.39559 |
| PM7_Dipole_Debye | 1.6051 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.838 |
| PM7_LUMO_Energy_ev | 2.451 |
| PM7_COSMO_Area_square_ang | 108.81 |
| PM7_COSMO_Volue_cubic_ang | 91.15 |
| PM7_Electron_Affinity_ev | -2.451 |
| PM7_Ionization_Energy_ev | 9.838 |
| PM7_Energy_Gap_ev | 12.289 |
| PM7_Global_Hardness_ev | 6.1445 |
| PM7_Global_Softness_ev | 0.16274717226788185 |
| PM7_Chemical_Potential_ev | -3.6935 |
| PM7_Electronigativity_ev | 3.6935 |
| PM7_Back_Donation_Energy_ev | -1.536125 |
| PM7_Electrophilicity_ev | 1.1100937627146228 |
| OPENEYE_Name | methoxyethane |
| SMILES | CCOC |
| Canonical_SMILES | COCC |
| InChI | 1/C3H8O/c1-3-4-2/h3H2,1-2H3 |
| InChI_3D | 1S/C3H8O/c1-3-4-2/h3H2,1-2H3 |
| AuxInfo | 1/0/N:1,2,3,4/rA:12nCCCOHHHHHHHH/rB:;s1;s2s3;s1;s1;s1;s2;s2;s2;s3;s3;/rC:;2,1,0;0,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,.5,0;2.5,1,0;0,1.5,0;-.5,1,0; |
| Duplicates | ChEBI39832 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39832.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39832.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039750-0000039999/ChEBI39832.sdf |