CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186528 (2528381)

Formula C₁₇H₁₅FO₃

MW 286.3

InChIKey DWTLCQLTYXZEHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

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 3.87

logP 3.7444

PSA 46.53

MR 79.6875

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.31227

PM7_Total_Energy_ev -3641.2002

PM7_Electronic_Energy_ev -22855.2337

PM7_Dipole_Debye 5.15784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.794

PM7_COSMO_Area_square_ang 317.62

PM7_COSMO_Volue_cubic_ang 334.97

PM7_Electron_Affinity_ev 0.794

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 2.9374908997460394

OPENEYE_Name (~{E})-3-(4-fluorophenyl)-1-(2-hydroxy-4-methoxy-5-methyl-phenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2cc(c(cc2O)OC)C)F

Canonical_SMILES COc1cc(O)c(cc1C)C(=O)/C=C/c1ccc(cc1)F

InChI 1/C17H15FO3/c1-11-9-14(16(20)10-17(11)21-2)15(19)8-5-12-3-6-13(18)7-4-12/h3-10,20H,1-2H3

InChI_3D 1S/C17H15FO3/c1-11-9-14(16(20)10-17(11)21-2)15(19)8-5-12-3-6-13(18)7-4-12/h3-10,20H,1-2H3/b8-5+

AuxInfo 1/0/N:16,17,1,2,13,3,4,14,5,6,9,7,12,8,15,10,11,21,18,19,20/E:(3,4)(6,7)/rA:36nCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s6d9;s3d4;s7;w13;s8s14;s9;;d15;s10;s11s17;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5141,-2.8725,0;1.5171,-4.8776,0;;.6495,-3.375,0;2.3846,-3.3751,0;.6466,-4.375,0;2.3906,-4.3802,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;3.2492,-2.8725,0;3.2566,-5.8802,0;-1.7321,-3,0;-.2201,-4.8738,0;3.2566,-4.8802,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5134,-2.3725,0;1.5157,-5.3776,0;.433,-1.25,0;-1.299,-1.25,0;2.9979,-2.4402,0;3.5005,-3.3048,0;3.6815,-2.6212,0;2.7566,-5.8802,0;3.7566,-5.8802,0;3.2566,-6.3802,0;-.2209,-5.3738,0;

Duplicates CHEMBL5186528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186528.sdf

Formula	C₁₇H₁₅FO₃
MW	286.3
InChIKey	DWTLCQLTYXZEHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
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	3.87
logP	3.7444
PSA	46.53
MR	79.6875
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.31227
PM7_Total_Energy_ev	-3641.2002
PM7_Electronic_Energy_ev	-22855.2337
PM7_Dipole_Debye	5.15784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.794
PM7_COSMO_Area_square_ang	317.62
PM7_COSMO_Volue_cubic_ang	334.97
PM7_Electron_Affinity_ev	0.794
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	2.9374908997460394
OPENEYE_Name	(~{E})-3-(4-fluorophenyl)-1-(2-hydroxy-4-methoxy-5-methyl-phenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2cc(c(cc2O)OC)C)F
Canonical_SMILES	COc1cc(O)c(cc1C)C(=O)/C=C/c1ccc(cc1)F
InChI	1/C17H15FO3/c1-11-9-14(16(20)10-17(11)21-2)15(19)8-5-12-3-6-13(18)7-4-12/h3-10,20H,1-2H3
InChI_3D	1S/C17H15FO3/c1-11-9-14(16(20)10-17(11)21-2)15(19)8-5-12-3-6-13(18)7-4-12/h3-10,20H,1-2H3/b8-5+
AuxInfo	1/0/N:16,17,1,2,13,3,4,14,5,6,9,7,12,8,15,10,11,21,18,19,20/E:(3,4)(6,7)/rA:36nCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s5;d6s8;s6d9;s3d4;s7;w13;s8s14;s9;;d15;s10;s11s17;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5141,-2.8725,0;1.5171,-4.8776,0;;.6495,-3.375,0;2.3846,-3.3751,0;.6466,-4.375,0;2.3906,-4.3802,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;3.2492,-2.8725,0;3.2566,-5.8802,0;-1.7321,-3,0;-.2201,-4.8738,0;3.2566,-4.8802,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5134,-2.3725,0;1.5157,-5.3776,0;.433,-1.25,0;-1.299,-1.25,0;2.9979,-2.4402,0;3.5005,-3.3048,0;3.6815,-2.6212,0;2.7566,-5.8802,0;3.7566,-5.8802,0;3.2566,-6.3802,0;-.2209,-5.3738,0;
Duplicates	CHEMBL5186528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186528.sdf