| Formula | C4H6 |
| MW | 54.09 |
| InChIKey | QNRMTGGDHLBXQZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 10 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 9 |
| 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 | 0 |
| XLogP3 | 0 |
| XLogP | 3.85 |
| logP | 1.3474 |
| PSA | 0 |
| MR | 19.574 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 63.4693 |
| PM7_Total_Energy_ev | -569.61338 |
| PM7_Electronic_Energy_ev | -1871.25176 |
| PM7_Dipole_Debye | 0.47515 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.302 |
| PM7_LUMO_Energy_ev | -0.461 |
| PM7_COSMO_Area_square_ang | 106.86 |
| PM7_COSMO_Volue_cubic_ang | 88.72 |
| PM7_Electron_Affinity_ev | 0.461 |
| PM7_Ionization_Energy_ev | 8.302 |
| PM7_Energy_Gap_ev | 7.841 |
| PM7_Global_Hardness_ev | 3.9205 |
| PM7_Global_Softness_ev | 0.255069506440505 |
| PM7_Chemical_Potential_ev | -4.3815 |
| PM7_Electronigativity_ev | 4.3815 |
| PM7_Back_Donation_Energy_ev | -0.980125 |
| PM7_Electrophilicity_ev | 2.4483538132891214 |
| OPENEYE_Name | buta-1,2-diene |
| SMILES | C(=C)=CC |
| Canonical_SMILES | CC=C=C |
| InChI | 1/C4H6/c1-3-4-2/h4H,1H2,2H3 |
| InChI_3D | 1S/C4H6/c1-3-4-2/h4H,1H2,2H3 |
| AuxInfo | 1/0/N:2,4,1,3/rA:10nCCCCHHHHHH/rB:d1;d1;s3;s2;s2;s3;s4;s4;s4;/rC:;1,0,0;-1,0,0;-1.5,.866,0;1.25,.433,0;1.25,-.433,0;-1.25,-.433,0;-1.067,1.116,0;-1.933,.616,0;-1.75,1.299,0; |
| Duplicates | ChEBI39480 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39480.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39480.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39480.sdf |