CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108253 (8821)

Formula C₁₇H₁₄O₅

MW 298.29

InChIKey NJGMBFCAJFNIBI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.8182

PSA 83.83

MR 80.6696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.83357

PM7_Total_Energy_ev -3752.39064

PM7_Electronic_Energy_ev -23959.6095

PM7_Dipole_Debye 3.86237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 328.01

PM7_COSMO_Volue_cubic_ang 346.71

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 3.4759473165928116

OPENEYE_Name (~{Z})-4-(3-benzyloxyphenyl)-4-hydroxy-2-oxo-but-3-enoic acid

SMILES c1ccc(cc1)COc2cccc(c2)C(=CC(=O)C(=O)O)O

Canonical_SMILES OC(=O)C(=O)/C=C(/c1cccc(c1)OCc1ccccc1)O

InChI 1/C17H14O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,20,21)/f/h20H

InChI_3D 1S/C17H14O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,20,21)/b15-10-

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,13,17,11,10,12,14,15,16,20,18,19,21,22/E:(2,3)(5,6)(20,21)/F:1,2,3,4,6,7,5,8,9,13,17,11,10,12,14,15,16,20,18,21,19,22/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10w13;s13;s15;s11;d15;d16;s14;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s17;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,4.5156,0;2.6071,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,4.013,0;.872,5.5155,0;1.7425,6.0181,0;0,2.0104,0;.866,4.5104,0;2.6107,7.5169,0;1.7439,7.0181,0;2.6121,8.5169,0;3.4789,9.0156,0;0,3.0104,0;1.7468,9.0181,0;4.3442,8.5144,0;.8786,7.5194,0;3.4803,10.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.2662,0;3.0401,5.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.513,0;.4397,5.7668,0;3.0433,7.2662,0;-.5,3.0104,0;.5,3.0104,0;.4453,7.27,0;3.9137,10.265,0;

Duplicates CHEMBL108253

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108253.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108253.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108253.sdf

Formula	C₁₇H₁₄O₅
MW	298.29
InChIKey	NJGMBFCAJFNIBI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.8182
PSA	83.83
MR	80.6696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.83357
PM7_Total_Energy_ev	-3752.39064
PM7_Electronic_Energy_ev	-23959.6095
PM7_Dipole_Debye	3.86237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	328.01
PM7_COSMO_Volue_cubic_ang	346.71
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	3.4759473165928116
OPENEYE_Name	(~{Z})-4-(3-benzyloxyphenyl)-4-hydroxy-2-oxo-but-3-enoic acid
SMILES	c1ccc(cc1)COc2cccc(c2)C(=CC(=O)C(=O)O)O
Canonical_SMILES	OC(=O)C(=O)/C=C(/c1cccc(c1)OCc1ccccc1)O
InChI	1/C17H14O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,20,21)/f/h20H
InChI_3D	1S/C17H14O5/c18-15(10-16(19)17(20)21)13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,20,21)/b15-10-
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,13,17,11,10,12,14,15,16,20,18,19,21,22/E:(2,3)(5,6)(20,21)/F:1,2,3,4,6,7,5,8,9,13,17,11,10,12,14,15,16,20,18,21,19,22/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10w13;s13;s15;s11;d15;d16;s14;s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s17;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,4.5156,0;2.6071,5.5156,0;-.8675,1.5027,0;.8675,1.5027,0;1.7395,4.013,0;.872,5.5155,0;1.7425,6.0181,0;0,2.0104,0;.866,4.5104,0;2.6107,7.5169,0;1.7439,7.0181,0;2.6121,8.5169,0;3.4789,9.0156,0;0,3.0104,0;1.7468,9.0181,0;4.3442,8.5144,0;.8786,7.5194,0;3.4803,10.0156,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,4.2662,0;3.0401,5.7656,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7409,3.513,0;.4397,5.7668,0;3.0433,7.2662,0;-.5,3.0104,0;.5,3.0104,0;.4453,7.27,0;3.9137,10.265,0;
Duplicates	CHEMBL108253
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108253.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108253.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108253.sdf