CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106454 (6801)

Formula C₁₇H₁₂Cl₂O₃

MW 335.19

InChIKey USZYEMBPSMQPPK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 5.17

logP 5.4397

PSA 46.53

MR 88.7878

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.56526

PM7_Total_Energy_ev -3668.62311

PM7_Electronic_Energy_ev -23612.19315

PM7_Dipole_Debye 2.2514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 346.92

PM7_COSMO_Volue_cubic_ang 374.1

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.462

PM7_Electronigativity_ev 5.462

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.6065575435203097

OPENEYE_Name (2~{E},4~{E})-5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid

SMILES c1cc(cc(c1)Oc2cc(cc(c2)Cl)Cl)C=CC=CC(=O)O

Canonical_SMILES OC(=O)/C=C/C=C/c1cccc(c1)Oc1cc(Cl)cc(c1)Cl

InChI 1/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21)/f/h20H

InChI_3D 1S/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21)/b4-1+,7-2+

AuxInfo 1/1/N:14,15,1,13,2,3,16,4,7,5,6,8,11,12,9,10,17,21,22,18,19,20/E:(10,11)(13,14)(18,19)(20,21)/F:14,15,1,13,2,3,16,4,7,5,6,8,11,12,9,10,17,21,22,19,18,20/E:(10,11)(13,14)(18,19)/rA:34nCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;s8;w13;s14;w15;s16;d17;s17;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2604,0;-1.7373,3.7591,0;-2.6026,5.2629,0;.8675,.4975,0;0,2.0104,0;-.866,4.2604,0;-1.7313,5.7642,0;-2.61,4.2578,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;5.1954,-1.0088,0;6.0636,.49,0;0,3.7604,0;-1.7284,6.7642,0;-3.4767,3.759,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5098,0;-1.7365,3.2591,0;-3.0345,5.5148,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.3323,.9925,0;6.4963,.2393,0;

Duplicates CHEMBL106454

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106454.sdf

Formula	C₁₇H₁₂Cl₂O₃
MW	335.19
InChIKey	USZYEMBPSMQPPK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	5.17
logP	5.4397
PSA	46.53
MR	88.7878
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.56526
PM7_Total_Energy_ev	-3668.62311
PM7_Electronic_Energy_ev	-23612.19315
PM7_Dipole_Debye	2.2514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	346.92
PM7_COSMO_Volue_cubic_ang	374.1
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.462
PM7_Electronigativity_ev	5.462
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.6065575435203097
OPENEYE_Name	(2~{E},4~{E})-5-[3-(3,5-dichlorophenoxy)phenyl]penta-2,4-dienoic acid
SMILES	c1cc(cc(c1)Oc2cc(cc(c2)Cl)Cl)C=CC=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/C=C/c1cccc(c1)Oc1cc(Cl)cc(c1)Cl
InChI	1/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21)/f/h20H
InChI_3D	1S/C17H12Cl2O3/c18-13-9-14(19)11-16(10-13)22-15-6-3-5-12(8-15)4-1-2-7-17(20)21/h1-11H,(H,20,21)/b4-1+,7-2+
AuxInfo	1/1/N:14,15,1,13,2,3,16,4,7,5,6,8,11,12,9,10,17,21,22,18,19,20/E:(10,11)(13,14)(18,19)(20,21)/F:14,15,1,13,2,3,16,4,7,5,6,8,11,12,9,10,17,21,22,19,18,20/E:(10,11)(13,14)(18,19)/rA:34nCCCCCCCCCCCCCCCCCOOOClClHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d5s6;s5d7;d6s7;s8;w13;s14;w15;s16;d17;s17;s9s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.2604,0;-1.7373,3.7591,0;-2.6026,5.2629,0;.8675,.4975,0;0,2.0104,0;-.866,4.2604,0;-1.7313,5.7642,0;-2.61,4.2578,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;4.3316,.4925,0;5.1969,-.0088,0;5.1954,-1.0088,0;6.0636,.49,0;0,3.7604,0;-1.7284,6.7642,0;-3.4767,3.759,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5098,0;-1.7365,3.2591,0;-3.0345,5.5148,0;1.7321,-.5038,0;2.6003,.995,0;3.4641,-.5063,0;4.3323,.9925,0;6.4963,.2393,0;
Duplicates	CHEMBL106454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106454.sdf