| Formula | C4H4 |
| MW | 52.08 |
| InChIKey | WFYPICNXBKQZGB-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.56 |
| logP | 0.8056 |
| PSA | 0 |
| MR | 19.03 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 70.857 |
| PM7_Total_Energy_ev | -543.15936 |
| PM7_Electronic_Energy_ev | -1618.22354 |
| PM7_Dipole_Debye | 0.44248 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.065 |
| PM7_LUMO_Energy_ev | 0.141 |
| PM7_COSMO_Area_square_ang | 102.95 |
| PM7_COSMO_Volue_cubic_ang | 85.33 |
| PM7_Electron_Affinity_ev | -0.141 |
| PM7_Ionization_Energy_ev | 10.065 |
| PM7_Energy_Gap_ev | 10.206 |
| PM7_Global_Hardness_ev | 5.103 |
| PM7_Global_Softness_ev | 0.1959631589261219 |
| PM7_Chemical_Potential_ev | -4.962 |
| PM7_Electronigativity_ev | 4.962 |
| PM7_Back_Donation_Energy_ev | -1.27575 |
| PM7_Electrophilicity_ev | 2.412447971781305 |
| OPENEYE_Name | but-1-en-3-yne |
| SMILES | C#CC=C |
| Canonical_SMILES | C=CC#C |
| InChI | 1/C4H4/c1-3-4-2/h1,4H,2H2 |
| InChI_3D | 1S/C4H4/c1-3-4-2/h1,4H,2H2 |
| AuxInfo | 1/0/N:1,3,2,4/rA:8nCCCCHHHH/rB:t1;;s2d3;s1;s3;s3;s4;/rC:;1,0,0;2.5,.866,0;2,0,0;-.5,0,0;2.25,1.299,0;3,.866,0;2.25,-.433,0; |
| Duplicates | ChEBI48088 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48088.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48088.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048000-0000048249/ChEBI48088.sdf |