| Formula | C5H2O |
| MW | 78.07 |
| InChIKey | HQQULPUXSRHOGE-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.81 |
| logP | -0.1781 |
| PSA | 17.07 |
| MR | 22.673 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 91.02323 |
| PM7_Total_Energy_ev | -932.75165 |
| PM7_Electronic_Energy_ev | -2844.65294 |
| PM7_Dipole_Debye | 3.27162 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -10.901 |
| PM7_LUMO_Energy_ev | -0.764 |
| PM7_COSMO_Area_square_ang | 124.31 |
| PM7_COSMO_Volue_cubic_ang | 106.51 |
| PM7_Electron_Affinity_ev | 0.764 |
| PM7_Ionization_Energy_ev | 10.901 |
| PM7_Energy_Gap_ev | 10.137 |
| PM7_Global_Hardness_ev | 5.0685 |
| PM7_Global_Softness_ev | 0.19729703067968826 |
| PM7_Chemical_Potential_ev | -5.8325 |
| PM7_Electronigativity_ev | 5.8325 |
| PM7_Back_Donation_Energy_ev | -1.267125 |
| PM7_Electrophilicity_ev | 3.355830743809806 |
| OPENEYE_Name | penta-1,4-diyn-3-one |
| SMILES | C#CC(=O)C#C |
| Canonical_SMILES | C#CC(=O)C#C |
| InChI | 1/C5H2O/c1-3-5(6)4-2/h1-2H |
| InChI_3D | 1S/C5H2O/c1-3-5(6)4-2/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:8nCCCCCOHH/rB:;t1;t2;s3s4;d5;s1;s2;/rC:;3,1.7321,0;1,0,0;2.5,.866,0;2,0,0;2.5,-.866,0;-.5,0,0;3.25,2.1651,0; |
| Duplicates | ChEBI189222 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189222.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189222.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189222.sdf |