CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106136 (6440)

Formula C₁₉H₁₄O₃

MW 290.32

InChIKey SFKNPZYCFSQURQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

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 4.32

logP 4.8441

PSA 46.53

MR 85.3533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.92348

PM7_Total_Energy_ev -3407.87043

PM7_Electronic_Energy_ev -22485.47071

PM7_Dipole_Debye 3.10956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 318.57

PM7_COSMO_Volue_cubic_ang 345.96

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.117622421281216

OPENEYE_Name 4-(4-phenoxyphenyl)benzoic acid

SMILES c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1ccc(cc1)Oc1ccccc1

InChI 1/C19H14O3/c20-19(21)16-8-6-14(7-9-16)15-10-12-18(13-11-15)22-17-4-2-1-3-5-17/h1-13H,(H,20,21)/f/h20H

InChI_3D 1S/C19H14O3/c20-19(21)16-8-6-14(7-9-16)15-10-12-18(13-11-15)22-17-4-2-1-3-5-17/h1-13H,(H,20,21)

AuxInfo 1/1/N:1,2,3,10,11,4,5,8,9,6,7,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/F:1,2,3,10,11,4,5,8,9,6,7,12,13,14,15,16,17,18,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d3;d6;s7;s4d5;s6d7s14;s8d9;d10s11;s12d13;s16;d19;s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3377,5.2631,0;-3.4702,6.7656,0;-1.7425,5.7681,0;-2.61,4.2656,0;-5.2082,5.7657,0;-4.3407,7.2682,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-3.4731,5.7656,0;-2.6071,5.2656,0;-5.2142,6.7708,0;0,2.0104,0;-.866,4.2604,0;-6.0802,7.2708,0;-6.0802,8.2708,0;-6.9462,6.7708,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.337,4.7631,0;-3.0368,7.015,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-5.6405,5.5144,0;-4.3393,7.7682,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-7.3792,7.0208,0;

Duplicates CHEMBL106136

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106136.sdf

Formula	C₁₉H₁₄O₃
MW	290.32
InChIKey	SFKNPZYCFSQURQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
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	4.32
logP	4.8441
PSA	46.53
MR	85.3533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.92348
PM7_Total_Energy_ev	-3407.87043
PM7_Electronic_Energy_ev	-22485.47071
PM7_Dipole_Debye	3.10956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	318.57
PM7_COSMO_Volue_cubic_ang	345.96
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.117622421281216
OPENEYE_Name	4-(4-phenoxyphenyl)benzoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccc(cc1)Oc1ccccc1
InChI	1/C19H14O3/c20-19(21)16-8-6-14(7-9-16)15-10-12-18(13-11-15)22-17-4-2-1-3-5-17/h1-13H,(H,20,21)/f/h20H
InChI_3D	1S/C19H14O3/c20-19(21)16-8-6-14(7-9-16)15-10-12-18(13-11-15)22-17-4-2-1-3-5-17/h1-13H,(H,20,21)
AuxInfo	1/1/N:1,2,3,10,11,4,5,8,9,6,7,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/F:1,2,3,10,11,4,5,8,9,6,7,12,13,14,15,16,17,18,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:36nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d3;d6;s7;s4d5;s6d7s14;s8d9;d10s11;s12d13;s16;d19;s19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3377,5.2631,0;-3.4702,6.7656,0;-1.7425,5.7681,0;-2.61,4.2656,0;-5.2082,5.7657,0;-4.3407,7.2682,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-3.4731,5.7656,0;-2.6071,5.2656,0;-5.2142,6.7708,0;0,2.0104,0;-.866,4.2604,0;-6.0802,7.2708,0;-6.0802,8.2708,0;-6.9462,6.7708,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.337,4.7631,0;-3.0368,7.015,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-5.6405,5.5144,0;-4.3393,7.7682,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-7.3792,7.0208,0;
Duplicates	CHEMBL106136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106136.sdf