CHEMBL5199613 (2542597) |
Formula | C16H18O2 |
MW | 242.32 |
InChIKey | MHZFXAXEBDYGSA-HCKMINDGNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 36 |
Number_Heavy_Atoms | 18 |
Number_Rings | 1 |
Number_Bonds | 36 |
Rotat_Bonds | 7 |
Unbranched_Chain | 6 |
Chiral_Centers | 0 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.66 |
logP | 3.8493 |
PSA | 37.3 |
MR | 75.9718 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -43.64926 |
PM7_Total_Energy_ev | -2798.1466 |
PM7_Electronic_Energy_ev | -18147.30036 |
PM7_Dipole_Debye | 1.84487 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.248 |
PM7_LUMO_Energy_ev | -0.113 |
PM7_COSMO_Area_square_ang | 295.59 |
PM7_COSMO_Volue_cubic_ang | 325.48 |
PM7_Electron_Affinity_ev | 0.113 |
PM7_Ionization_Energy_ev | 9.248 |
PM7_Energy_Gap_ev | 9.135 |
PM7_Global_Hardness_ev | 4.5675 |
PM7_Global_Softness_ev | 0.21893814997263272 |
PM7_Chemical_Potential_ev | -4.6805 |
PM7_Electronigativity_ev | 4.6805 |
PM7_Back_Donation_Energy_ev | -1.141875 |
PM7_Electrophilicity_ev | 2.3981478106185 |
OPENEYE_Name | (3~{Z},5~{E})-7-[2-[(~{E})-prop-1-enyl]phenyl]hepta-3,5-dienoic acid |
SMILES | c1ccc(c(c1)C=CC)CC=CC=CCC(=O)O |
Canonical_SMILES | C/C=C/c1ccccc1C/C=C/C=CCC(=O)O |
InChI | 1/C16H18O2/c1-2-9-14-11-7-8-12-15(14)10-5-3-4-6-13-16(17)18/h2-9,11-12H,10,13H2,1H3,(H,17,18)/f/h17H |
InChI_3D | 1S/C16H18O2/c1-2-9-14-11-7-8-12-15(14)10-5-3-4-6-13-16(17)18/h2-9,11-12H,10,13H2,1H3,(H,17,18)/b5-3+,6-4-,9-2+ |
AuxInfo | 1/1/N:14,10,8,9,11,12,1,2,7,15,3,4,16,5,6,13,17,18/E:(17,18)/F:14,10,8,9,11,12,1,2,7,15,3,4,16,5,6,13,18,17/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;w7;w8;w9;;s10;s6s11;s12s13;d13;s13;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,4.5104,0;-.866,5.5104,0;2.5995,1.4976,0;0,4.0104,0;-1.7321,6.0104,0;-1.7321,8.0104,0;3.467,1.995,0;0,3.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;-2.5981,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.299,4.2604,0;-.433,5.7604,0;2.5981,.9976,0;.433,4.2604,0;-2.1651,5.7604,0;3.2183,2.4288,0;3.7158,1.5613,0;3.9008,2.2438,0;-.5,3.0104,0;.5,3.0104,0;-2.2321,7.0104,0;-1.2321,7.0104,0;-2.5981,9.0104,0; |
Duplicates | CHEMBL5199613 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199613.sdf |