| Formula | C4H4O |
| MW | 68.07 |
| InChIKey | YLQBMQCUIZJEEH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 1 |
| Number_Bonds | 9 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 0 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.92 |
| logP | 1.2796 |
| PSA | 13.14 |
| MR | 18.708 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -4.37674 |
| PM7_Total_Energy_ev | -839.41672 |
| PM7_Electronic_Energy_ev | -2776.27173 |
| PM7_Dipole_Debye | 0.01037 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -9.437 |
| PM7_LUMO_Energy_ev | 0.47 |
| PM7_COSMO_Area_square_ang | 100.9 |
| PM7_COSMO_Volue_cubic_ang | 86.45 |
| PM7_Electron_Affinity_ev | -0.47 |
| PM7_Ionization_Energy_ev | 9.437 |
| PM7_Energy_Gap_ev | 9.907 |
| PM7_Global_Hardness_ev | 4.9535 |
| PM7_Global_Softness_ev | 0.2018774603815484 |
| PM7_Chemical_Potential_ev | -4.4835 |
| PM7_Electronigativity_ev | 4.4835 |
| PM7_Back_Donation_Energy_ev | -1.238375 |
| PM7_Electrophilicity_ev | 2.029047365499142 |
| OPENEYE_Name | furan |
| SMILES | c1ccoc1 |
| Canonical_SMILES | c1ccco1 |
| InChI | 1/C4H4O/c1-2-4-5-3-1/h1-4H |
| InChI_3D | 1S/C4H4O/c1-2-4-5-3-1/h1-4H |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:9nCCCCOHHHH/rB:s1;d1;d2;s3s4;s1;s2;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0; |
| Duplicates | ChEBI35559 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35559.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35559.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35559.sdf |