CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186409 (2528261)

Formula C₁₆H₁₃ClO₃

MW 288.73

InChIKey SQFABRALHUILSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

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 3.94

logP 3.9503

PSA 46.53

MR 79.7735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.64277

PM7_Total_Energy_ev -3292.15091

PM7_Electronic_Energy_ev -20614.99897

PM7_Dipole_Debye 5.33306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.947

PM7_COSMO_Area_square_ang 309.69

PM7_COSMO_Volue_cubic_ang 332.42

PM7_Electron_Affinity_ev 0.947

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.0534384403209627

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

SMILES c1ccc(c(c1)C=CC(=O)c2ccc(c(c2)O)OC)Cl

Canonical_SMILES COc1ccc(cc1O)C(=O)/C=C/c1ccccc1Cl

InChI 1/C16H13ClO3/c1-20-16-9-7-12(10-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,19H,1H3

InChI_3D 1S/C16H13ClO3/c1-20-16-9-7-12(10-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,19H,1H3/b8-6+

AuxInfo 1/0/N:16,1,2,3,6,13,4,14,5,7,9,8,12,15,11,10,20,17,18,19/rA:33nCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4d7;d3;s5;s7d10;d6s9;s9;w13;s8s14;;d15;s11;s10s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3301,.4925,0;5.1925,-.0139,0;-.8675,1.5027,0;5.2043,1.9912,0;4.3316,1.4925,0;.8675,1.5027,0;6.0652,.4849,0;6.0756,1.49,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;6.9202,-1.0214,0;3.47,2.995,0;6.9438,1.9862,0;6.9275,-.0215,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,.2444,0;5.1895,-.5139,0;-1.3012,1.7514,0;5.205,2.4912,0;1.7365,2.5001,0;2.5981,.9976,0;6.4202,-1.0178,0;7.4202,-1.0251,0;6.9165,-1.5214,0;7.3757,1.7343,0;

Duplicates CHEMBL5186409

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186409.sdf

Formula	C₁₆H₁₃ClO₃
MW	288.73
InChIKey	SQFABRALHUILSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
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	3.94
logP	3.9503
PSA	46.53
MR	79.7735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.64277
PM7_Total_Energy_ev	-3292.15091
PM7_Electronic_Energy_ev	-20614.99897
PM7_Dipole_Debye	5.33306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.947
PM7_COSMO_Area_square_ang	309.69
PM7_COSMO_Volue_cubic_ang	332.42
PM7_Electron_Affinity_ev	0.947
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.0534384403209627
OPENEYE_Name	(~{E})-3-(2-chlorophenyl)-1-(3-hydroxy-4-methoxy-phenyl)prop-2-en-1-one
SMILES	c1ccc(c(c1)C=CC(=O)c2ccc(c(c2)O)OC)Cl
Canonical_SMILES	COc1ccc(cc1O)C(=O)/C=C/c1ccccc1Cl
InChI	1/C16H13ClO3/c1-20-16-9-7-12(10-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,19H,1H3
InChI_3D	1S/C16H13ClO3/c1-20-16-9-7-12(10-15(16)19)14(18)8-6-11-4-2-3-5-13(11)17/h2-10,19H,1H3/b8-6+
AuxInfo	1/0/N:16,1,2,3,6,13,4,14,5,7,9,8,12,15,11,10,20,17,18,19/rA:33nCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;s4d7;d3;s5;s7d10;d6s9;s9;w13;s8s14;;d15;s11;s10s16;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3301,.4925,0;5.1925,-.0139,0;-.8675,1.5027,0;5.2043,1.9912,0;4.3316,1.4925,0;.8675,1.5027,0;6.0652,.4849,0;6.0756,1.49,0;0,2.0104,0;1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;6.9202,-1.0214,0;3.47,2.995,0;6.9438,1.9862,0;6.9275,-.0215,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.896,.2444,0;5.1895,-.5139,0;-1.3012,1.7514,0;5.205,2.4912,0;1.7365,2.5001,0;2.5981,.9976,0;6.4202,-1.0178,0;7.4202,-1.0251,0;6.9165,-1.5214,0;7.3757,1.7343,0;
Duplicates	CHEMBL5186409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186409.sdf