CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194429 (2537038)

Formula C₁₅H₁₄O₃

MW 242.27

InChIKey SYSSEELXNKGLMA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.6101

PSA 57.53

MR 69.4628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.96301

PM7_Total_Energy_ev -2917.51677

PM7_Electronic_Energy_ev -18744.45463

PM7_Dipole_Debye 2.07384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 266.3

PM7_COSMO_Volue_cubic_ang 298.97

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 9.124

PM7_Global_Hardness_ev 4.562

PM7_Global_Softness_ev 0.21920210434020165

PM7_Chemical_Potential_ev -4.667

PM7_Electronigativity_ev 4.667

PM7_Back_Donation_Energy_ev -1.1405

PM7_Electrophilicity_ev 2.3872083516001754

OPENEYE_Name 2-(2-benzyl-4-hydroxy-phenyl)acetic acid

SMILES c1ccc(cc1)Cc2cc(ccc2CC(=O)O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1Cc1ccccc1)O

InChI 1/C15H14O3/c16-14-7-6-12(10-15(17)18)13(9-14)8-11-4-2-1-3-5-11/h1-7,9,16H,8,10H2,(H,17,18)/f/h17H

InChI_3D 1S/C15H14O3/c16-14-7-6-12(10-15(17)18)13(9-14)8-11-4-2-1-3-5-11/h1-7,9,16H,8,10H2,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,14,8,15,9,10,11,12,13,17,16,18/E:(2,3)(4,5)(17,18)/F:1,2,3,4,5,6,7,14,8,15,9,10,11,12,13,17,18,16/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9s11;s10s13;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,5.5117,0;.0001,6.0156,0;.8698,4.5143,0;0,2.0104,0;-.8653,4.5117,0;0,4.0104,0;.8743,5.5194,0;-2.5959,3.5092,0;0,3.0104,0;-1.7306,4.0104,0;-3.4627,4.0079,0;1.7396,6.0207,0;-2.5945,2.5092,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,5.7604,0;-.0021,6.5156,0;1.3024,4.2636,0;-.5,3.0104,0;.5,3.0104,0;-1.48,3.5778,0;-1.9813,4.4431,0;1.7388,6.5207,0;-3.0271,2.2585,0;

Duplicates CHEMBL5194429

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194429.sdf

Formula	C₁₅H₁₄O₃
MW	242.27
InChIKey	SYSSEELXNKGLMA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.6101
PSA	57.53
MR	69.4628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.96301
PM7_Total_Energy_ev	-2917.51677
PM7_Electronic_Energy_ev	-18744.45463
PM7_Dipole_Debye	2.07384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	266.3
PM7_COSMO_Volue_cubic_ang	298.97
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	9.124
PM7_Global_Hardness_ev	4.562
PM7_Global_Softness_ev	0.21920210434020165
PM7_Chemical_Potential_ev	-4.667
PM7_Electronigativity_ev	4.667
PM7_Back_Donation_Energy_ev	-1.1405
PM7_Electrophilicity_ev	2.3872083516001754
OPENEYE_Name	2-(2-benzyl-4-hydroxy-phenyl)acetic acid
SMILES	c1ccc(cc1)Cc2cc(ccc2CC(=O)O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1Cc1ccccc1)O
InChI	1/C15H14O3/c16-14-7-6-12(10-15(17)18)13(9-14)8-11-4-2-1-3-5-11/h1-7,9,16H,8,10H2,(H,17,18)/f/h17H
InChI_3D	1S/C15H14O3/c16-14-7-6-12(10-15(17)18)13(9-14)8-11-4-2-1-3-5-11/h1-7,9,16H,8,10H2,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,14,8,15,9,10,11,12,13,17,16,18/E:(2,3)(4,5)(17,18)/F:1,2,3,4,5,6,7,14,8,15,9,10,11,12,13,17,18,16/E:(2,3)(4,5)/rA:32nCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9s11;s10s13;d13;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,5.5117,0;.0001,6.0156,0;.8698,4.5143,0;0,2.0104,0;-.8653,4.5117,0;0,4.0104,0;.8743,5.5194,0;-2.5959,3.5092,0;0,3.0104,0;-1.7306,4.0104,0;-3.4627,4.0079,0;1.7396,6.0207,0;-2.5945,2.5092,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,5.7604,0;-.0021,6.5156,0;1.3024,4.2636,0;-.5,3.0104,0;.5,3.0104,0;-1.48,3.5778,0;-1.9813,4.4431,0;1.7388,6.5207,0;-3.0271,2.2585,0;
Duplicates	CHEMBL5194429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194429.sdf