| Formula | C4H2 |
| MW | 50.06 |
| InChIKey | LLCSWKVOHICRDD-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| 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 | 1.25 |
| logP | 0.2528 |
| PSA | 0 |
| MR | 17.666 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 114.02451 |
| PM7_Total_Energy_ev | -515.15166 |
| PM7_Electronic_Energy_ev | -1361.20962 |
| PM7_Dipole_Debye | 0.00014 |
| PM7_Point_Group | D*h |
| PM7_HOMO_Energy_ev | -10.61 |
| PM7_LUMO_Energy_ev | 0.324 |
| PM7_COSMO_Area_square_ang | 98.78 |
| PM7_COSMO_Volue_cubic_ang | 80.25 |
| PM7_Electron_Affinity_ev | -0.324 |
| PM7_Ionization_Energy_ev | 10.61 |
| PM7_Energy_Gap_ev | 10.934 |
| PM7_Global_Hardness_ev | 5.467 |
| PM7_Global_Softness_ev | 0.18291567587342236 |
| PM7_Chemical_Potential_ev | -5.143 |
| PM7_Electronigativity_ev | 5.143 |
| PM7_Back_Donation_Energy_ev | -1.36675 |
| PM7_Electrophilicity_ev | 2.4191008779952443 |
| OPENEYE_Name | buta-1,3-diyne |
| SMILES | C#CC#C |
| Canonical_SMILES | C#CC#C |
| InChI | 1/C4H2/c1-3-4-2/h1-2H |
| InChI_3D | 1S/C4H2/c1-3-4-2/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:6nCCCCHH/rB:;t1;t2s3;s1;s2;/rC:;3,0,0;1,0,0;2,0,0;-.5,0,0;3.5,0,0; |
| Duplicates | ChEBI37820 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37820.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37820.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37820.sdf |