| Formula | C4H4 |
| MW | 52.08 |
| InChIKey | WHVXVDDUYCELKP-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 | 0 |
| 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 | 1 |
| XLogP3 | 0 |
| XLogP | 6.26 |
| logP | 1.1124 |
| PSA | 0 |
| MR | 18.28 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 83.96466 |
| PM7_Total_Energy_ev | -542.58921 |
| PM7_Electronic_Energy_ev | -1614.81036 |
| PM7_Dipole_Debye | 0.00341 |
| PM7_Point_Group | D2h |
| PM7_HOMO_Energy_ev | -9.529 |
| PM7_LUMO_Energy_ev | -0.559 |
| PM7_COSMO_Area_square_ang | 101.93 |
| PM7_COSMO_Volue_cubic_ang | 82.82 |
| PM7_Electron_Affinity_ev | 0.559 |
| PM7_Ionization_Energy_ev | 9.529 |
| PM7_Energy_Gap_ev | 8.97 |
| PM7_Global_Hardness_ev | 4.485 |
| PM7_Global_Softness_ev | 0.2229654403567447 |
| PM7_Chemical_Potential_ev | -5.044 |
| PM7_Electronigativity_ev | 5.044 |
| PM7_Back_Donation_Energy_ev | -1.12125 |
| PM7_Electrophilicity_ev | 2.836336231884058 |
| OPENEYE_Name | buta-1,2,3-triene |
| SMILES | C(=C=C)=C |
| Canonical_SMILES | C=C=C=C |
| InChI | 1/C4H4/c1-3-4-2/h1-2H2 |
| InChI_3D | 1S/C4H4/c1-3-4-2/h1-2H2 |
| AuxInfo | 1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8nCCCCHHHH/rB:d1;d1;d2;s3;s3;s4;s4;/rC:;1,0,0;-1,0,0;2,0,0;-1.25,-.433,0;-1.25,.433,0;2.25,.433,0;2.25,-.433,0; |
| Duplicates | ChEBI37609 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37609.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37609.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37609.sdf |