| Formula | C3O2 |
| MW | 68.03 |
| InChIKey | GNEVIACKFGQMHB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.77 |
| logP | -0.6391 |
| PSA | 34.14 |
| MR | 14.9 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -4.41276 |
| PM7_Total_Energy_ev | -957.2964 |
| PM7_Electronic_Energy_ev | -2365.96908 |
| PM7_Dipole_Debye | 0.00042 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -11.114 |
| PM7_LUMO_Energy_ev | -0.69 |
| PM7_COSMO_Area_square_ang | 95.31 |
| PM7_COSMO_Volue_cubic_ang | 76.18 |
| PM7_Electron_Affinity_ev | 0.69 |
| PM7_Ionization_Energy_ev | 11.114 |
| PM7_Energy_Gap_ev | 10.424 |
| PM7_Global_Hardness_ev | 5.212 |
| PM7_Global_Softness_ev | 0.1918649270913277 |
| PM7_Chemical_Potential_ev | -5.902 |
| PM7_Electronigativity_ev | 5.902 |
| PM7_Back_Donation_Energy_ev | -1.303 |
| PM7_Electrophilicity_ev | 3.3416734458940907 |
| OPENEYE_Name | propa-1,2-diene-1,3-dione |
| SMILES | C(=C=O)=C=O |
| Canonical_SMILES | O=C=C=C=O |
| InChI | 1/C3O2/c4-2-1-3-5 |
| InChI_3D | 1S/C3O2/c4-2-1-3-5 |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(2,3)(4,5)/rA:5nCCCOO/rB:d1;d1;d2;d3;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0; |
| Duplicates | ChEBI30086 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30086.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30086.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30086.sdf |