| Formula | C4H4O |
| MW | 68.07 |
| InChIKey | OGQNOIVDVXRWRE-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 5 |
| 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 | 0.43 |
| logP | 0.2086 |
| PSA | 17.07 |
| MR | 19.704 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 24.73346 |
| PM7_Total_Energy_ev | -838.66905 |
| PM7_Electronic_Energy_ev | -2568.53397 |
| PM7_Dipole_Debye | 3.16703 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.277 |
| PM7_LUMO_Energy_ev | 0.389 |
| PM7_COSMO_Area_square_ang | 112.12 |
| PM7_COSMO_Volue_cubic_ang | 95.77 |
| PM7_Electron_Affinity_ev | -0.389 |
| PM7_Ionization_Energy_ev | 10.277 |
| PM7_Energy_Gap_ev | 10.666 |
| PM7_Global_Hardness_ev | 5.333 |
| PM7_Global_Softness_ev | 0.18751171948246764 |
| PM7_Chemical_Potential_ev | -4.944 |
| PM7_Electronigativity_ev | 4.944 |
| PM7_Back_Donation_Energy_ev | -1.33325 |
| PM7_Electrophilicity_ev | 2.2916872304519034 |
| OPENEYE_Name | but-3-ynal |
| SMILES | C#CCC=O |
| Canonical_SMILES | C(C#C)C=O |
| InChI | 1/C4H4O/c1-2-3-4-5/h1,4H,3H2 |
| InChI_3D | 1S/C4H4O/c1-2-3-4-5/h1,4H,3H2 |
| AuxInfo | 1/0/N:1,2,4,3,5/rA:9nCCCCOHHHH/rB:t1;;s2s3;d3;s1;s3;s4;s4;/rC:;1,0,0;3,0,0;2,0,0;3.5,-.866,0;-.5,0,0;3.25,.433,0;2,.5,0;2,-.5,0; |
| Duplicates | ChEBI28180 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28180.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28180.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28180.sdf |