| Formula | C3H6 |
| MW | 42.08 |
| InChIKey | QQONPFPTGQHPMA-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| 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 | 1.45 |
| logP | 1.1923 |
| PSA | 0 |
| MR | 16.061 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 4.81256 |
| PM7_Total_Energy_ev | -449.06458 |
| PM7_Electronic_Energy_ev | -1388.07369 |
| PM7_Dipole_Debye | 0.55236 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.106 |
| PM7_LUMO_Energy_ev | 1.14 |
| PM7_COSMO_Area_square_ang | 91.7 |
| PM7_COSMO_Volue_cubic_ang | 73.81 |
| PM7_Electron_Affinity_ev | -1.14 |
| PM7_Ionization_Energy_ev | 10.106 |
| PM7_Energy_Gap_ev | 11.246 |
| PM7_Global_Hardness_ev | 5.623 |
| PM7_Global_Softness_ev | 0.17784101013693757 |
| PM7_Chemical_Potential_ev | -4.483 |
| PM7_Electronigativity_ev | 4.483 |
| PM7_Back_Donation_Energy_ev | -1.40575 |
| PM7_Electrophilicity_ev | 1.787061088386982 |
| OPENEYE_Name | prop-1-ene |
| SMILES | C=CC |
| Canonical_SMILES | CC=C |
| InChI | 1/C3H6/c1-3-2/h3H,1H2,2H3 |
| InChI_3D | 1S/C3H6/c1-3-2/h3H,1H2,2H3 |
| AuxInfo | 1/0/N:1,3,2/rA:9nCCCHHHHHH/rB:d1;s2;s1;s1;s2;s3;s3;s3;/rC:;1,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0; |
| Duplicates | ChEBI16052 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16052.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16052.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16052.sdf |