CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104732 (4921)

Formula C₁₆H₁₄O₂

MW 238.29

InChIKey ZWTRSTWJBWJEFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 3.5913

PSA 26.3

MR 72.7405

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.78457

PM7_Total_Energy_ev -2743.33982

PM7_Electronic_Energy_ev -17253.42413

PM7_Dipole_Debye 3.94306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 280.01

PM7_COSMO_Volue_cubic_ang 299.68

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 3.1111524488388134

OPENEYE_Name (~{E})-3-(2-methoxyphenyl)-1-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C(=O)C=Cc2ccccc2OC

Canonical_SMILES COc1ccccc1/C=C/C(=O)c1ccccc1

InChI 1/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3

InChI_3D 1S/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3/b12-11+

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,8,9,13,14,10,11,15,12,17,18/E:(3,4)(7,8)/rA:32nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;w13;s10s14;;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5951,6.5157,0;3.4641,6.0207,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0156,0;3.467,5.0155,0;0,2.0104,0;1.7321,5.0104,0;2.601,4.5053,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;3.4715,3.0078,0;-.866,3.5104,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5936,7.0157,0;3.896,6.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2957,6.2649,0;3.9015,4.7681,0;.433,4.7604,0;1.299,3.2604,0;3.7202,3.4416,0;3.2228,2.5741,0;3.9052,2.7591,0;

Duplicates CHEMBL104732

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104732.sdf

Formula	C₁₆H₁₄O₂
MW	238.29
InChIKey	ZWTRSTWJBWJEFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	3.5913
PSA	26.3
MR	72.7405
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.78457
PM7_Total_Energy_ev	-2743.33982
PM7_Electronic_Energy_ev	-17253.42413
PM7_Dipole_Debye	3.94306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	280.01
PM7_COSMO_Volue_cubic_ang	299.68
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	3.1111524488388134
OPENEYE_Name	(~{E})-3-(2-methoxyphenyl)-1-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C(=O)C=Cc2ccccc2OC
Canonical_SMILES	COc1ccccc1/C=C/C(=O)c1ccccc1
InChI	1/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3
InChI_3D	1S/C16H14O2/c1-18-16-10-6-5-9-14(16)11-12-15(17)13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,8,9,13,14,10,11,15,12,17,18/E:(3,4)(7,8)/rA:32nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;w13;s10s14;;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;2.5951,6.5157,0;3.4641,6.0207,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,6.0156,0;3.467,5.0155,0;0,2.0104,0;1.7321,5.0104,0;2.601,4.5053,0;.866,4.5104,0;.866,3.5104,0;0,3.0104,0;3.4715,3.0078,0;-.866,3.5104,0;2.604,3.5053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.5936,7.0157,0;3.896,6.2726,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2957,6.2649,0;3.9015,4.7681,0;.433,4.7604,0;1.299,3.2604,0;3.7202,3.4416,0;3.2228,2.5741,0;3.9052,2.7591,0;
Duplicates	CHEMBL104732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104732.sdf