CHEMBL5199774 (2542771) |
Formula | C20H22O3 |
MW | 310.39 |
InChIKey | OCNFEWGFIVVJLE-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 45 |
Number_Heavy_Atoms | 23 |
Number_Rings | 2 |
Number_Bonds | 46 |
Rotat_Bonds | 9 |
Unbranched_Chain | 4 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.66 |
logP | 4.3961 |
PSA | 46.53 |
MR | 93.77 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -76.41045 |
PM7_Total_Energy_ev | -3638.55531 |
PM7_Electronic_Energy_ev | -28650.79781 |
PM7_Dipole_Debye | 3.89052 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.507 |
PM7_LUMO_Energy_ev | -0.027 |
PM7_COSMO_Area_square_ang | 320.77 |
PM7_COSMO_Volue_cubic_ang | 408.89 |
PM7_Electron_Affinity_ev | 0.027 |
PM7_Ionization_Energy_ev | 8.507 |
PM7_Energy_Gap_ev | 8.48 |
PM7_Global_Hardness_ev | 4.24 |
PM7_Global_Softness_ev | 0.2358490566037736 |
PM7_Chemical_Potential_ev | -4.267 |
PM7_Electronigativity_ev | 4.267 |
PM7_Back_Donation_Energy_ev | -1.06 |
PM7_Electrophilicity_ev | 2.147085966981132 |
OPENEYE_Name | (~{E})-1-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-hept-6-en-3-one |
SMILES | c1ccc(cc1)C=CCCC(=O)CCc2ccc(c(c2)OC)O |
Canonical_SMILES | COc1cc(CCC(=O)CC/C=Cc2ccccc2)ccc1O |
InChI | 1/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,12,14-15,22H,6,10-11,13H2,1H3 |
InChI_3D | 1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-5,7-9,12,14-15,22H,6,10-11,13H2,1H3/b9-5+ |
AuxInfo | 1/0/N:16,1,2,3,14,18,4,5,13,20,17,6,19,7,8,9,10,15,11,12,21,22,23/E:(3,4)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;s9;w13;;;s10;s14;s15s17;s15s18;d15;s11;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,9.0104,0;2.5974,9.5142,0;2.6033,7.5091,0;0,2.0104,0;1.7321,8.0104,0;3.4686,9.0129,0;3.476,8.0078,0;0,3.0104,0;-.866,3.5104,0;-.866,6.5104,0;4.3442,6.509,0;.866,7.5104,0;-.866,4.5104,0;0,7.0104,0;-.866,5.5104,0;-1.7321,7.0104,0;4.3324,9.5167,0;4.3428,7.509,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,9.2598,0;2.5959,10.0142,0;2.6026,7.0091,0;.433,3.2604,0;-1.299,3.2604,0;3.8442,6.5083,0;4.8442,6.5097,0;4.3449,6.009,0;1.116,7.0774,0;.616,7.9434,0;-1.366,4.5104,0;-.366,4.5104,0;-.25,7.4434,0;.25,6.5774,0;-.366,5.5104,0;-1.366,5.5104,0;4.3302,10.0167,0; |
Duplicates | CHEMBL5199774 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199774.sdf |