CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103860 (3975)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey LFWUGCULXWIAOP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.2868

PSA 97.99

MR 73.7303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.93588

PM7_Total_Energy_ev -3508.08886

PM7_Electronic_Energy_ev -23148.13952

PM7_Dipole_Debye 3.64597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 275.57

PM7_COSMO_Volue_cubic_ang 322.58

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.7135

PM7_Electronigativity_ev 4.7135

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.730377565441809

OPENEYE_Name 5-[2-(2,5-dihydroxyphenyl)ethyl]-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1CCc2cc(ccc2O)O)C(=O)O)O

Canonical_SMILES Oc1ccc(c(c1)CCc1ccc(c(c1)C(=O)O)O)O

InChI 1/C15H14O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h2,4-8,16-18H,1,3H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H14O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h2,4-8,16-18H,1,3H2,(H,19,20)

AuxInfo 1/1/N:14,1,15,3,2,4,5,6,8,9,10,7,12,11,13,17,19,18,16,20/E:(19,20)/F:14,1,15,3,2,4,5,6,8,9,10,7,12,11,13,17,19,18,20,16/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s6;s3d6;s2d7;s4d9;s7;s8;s9s14;d13;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.0089,-5.0051,0;-.8631,-4.5051,0;.8675,.4975,0;.872,-3.5,0;.8675,1.5027,0;;0,-3,0;.8721,-4.5001,0;0,2.0104,0;-.872,-3.5,0;1.735,2.0001,0;0,-1,0;0,-2,0;2.5995,1.4976,0;1.7396,-4.9975,0;0,3.0104,0;-1.7395,-3.0026,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;.0111,-5.5051,0;-1.2946,-4.7577,0;1.3001,.2469,0;1.3046,-3.2494,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;2.1718,-4.7462,0;-.433,3.2604,0;-2.1717,-3.2538,0;2.1717,3.2489,0;

Duplicates CHEMBL103860

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103860.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103860.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103860.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	LFWUGCULXWIAOP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.2868
PSA	97.99
MR	73.7303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.93588
PM7_Total_Energy_ev	-3508.08886
PM7_Electronic_Energy_ev	-23148.13952
PM7_Dipole_Debye	3.64597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	275.57
PM7_COSMO_Volue_cubic_ang	322.58
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.7135
PM7_Electronigativity_ev	4.7135
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.730377565441809
OPENEYE_Name	5-[2-(2,5-dihydroxyphenyl)ethyl]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1CCc2cc(ccc2O)O)C(=O)O)O
Canonical_SMILES	Oc1ccc(c(c1)CCc1ccc(c(c1)C(=O)O)O)O
InChI	1/C15H14O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h2,4-8,16-18H,1,3H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H14O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h2,4-8,16-18H,1,3H2,(H,19,20)
AuxInfo	1/1/N:14,1,15,3,2,4,5,6,8,9,10,7,12,11,13,17,19,18,16,20/E:(19,20)/F:14,1,15,3,2,4,5,6,8,9,10,7,12,11,13,17,19,18,20,16/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s6;s3d6;s2d7;s4d9;s7;s8;s9s14;d13;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.0089,-5.0051,0;-.8631,-4.5051,0;.8675,.4975,0;.872,-3.5,0;.8675,1.5027,0;;0,-3,0;.8721,-4.5001,0;0,2.0104,0;-.872,-3.5,0;1.735,2.0001,0;0,-1,0;0,-2,0;2.5995,1.4976,0;1.7396,-4.9975,0;0,3.0104,0;-1.7395,-3.0026,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;.0111,-5.5051,0;-1.2946,-4.7577,0;1.3001,.2469,0;1.3046,-3.2494,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;2.1718,-4.7462,0;-.433,3.2604,0;-2.1717,-3.2538,0;2.1717,3.2489,0;
Duplicates	CHEMBL103860
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103860.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103860.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103860.sdf