CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108423 (9008)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey LRORBXJLWLYGAX-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 1

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 2.26

logP 3.0315

PSA 83.83

MR 76.2066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.65653

PM7_Total_Energy_ev -3602.54132

PM7_Electronic_Energy_ev -22314.35166

PM7_Dipole_Debye 2.80787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 304.65

PM7_COSMO_Volue_cubic_ang 324.34

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -5.389

PM7_Electronigativity_ev 5.389

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 3.542488533788729

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

SMILES c1ccc(cc1)Oc2ccc(cc2)C(=CC(=O)C(=O)O)O

Canonical_SMILES O/C(=CC(=O)C(=O)O)/c1ccc(cc1)Oc1ccccc1

InChI 1/C16H12O5/c17-14(10-15(18)16(19)20)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10,17H,(H,19,20)/f/h19H

InChI_3D 1S/C16H12O5/c17-14(10-15(18)16(19)20)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10,17H,(H,19,20)/b14-10-

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,13,10,11,12,14,15,16,19,17,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(19,20)/F:1,2,3,6,7,4,5,8,9,13,10,11,12,14,15,16,19,17,20,18,21/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10w13;s13;s15;d15;d16;s14;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,6.7656,0;-3.4731,5.7656,0;-4.3391,7.2656,0;-4.3391,8.2656,0;-5.2052,6.7656,0;-3.4731,8.7656,0;-4.3391,5.2656,0;-5.2052,8.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.0401,7.0156,0;-4.3391,4.7656,0;-5.2052,9.2656,0;

Duplicates CHEMBL108423

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108423.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108423.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108423.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	LRORBXJLWLYGAX-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	1
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	2.26
logP	3.0315
PSA	83.83
MR	76.2066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.65653
PM7_Total_Energy_ev	-3602.54132
PM7_Electronic_Energy_ev	-22314.35166
PM7_Dipole_Debye	2.80787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	304.65
PM7_COSMO_Volue_cubic_ang	324.34
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-5.389
PM7_Electronigativity_ev	5.389
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	3.542488533788729
OPENEYE_Name	(~{Z})-4-hydroxy-2-oxo-4-(4-phenoxyphenyl)but-3-enoic acid
SMILES	c1ccc(cc1)Oc2ccc(cc2)C(=CC(=O)C(=O)O)O
Canonical_SMILES	O/C(=CC(=O)C(=O)O)/c1ccc(cc1)Oc1ccccc1
InChI	1/C16H12O5/c17-14(10-15(18)16(19)20)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10,17H,(H,19,20)/f/h19H
InChI_3D	1S/C16H12O5/c17-14(10-15(18)16(19)20)11-6-8-13(9-7-11)21-12-4-2-1-3-5-12/h1-10,17H,(H,19,20)/b14-10-
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,13,10,11,12,14,15,16,19,17,18,20,21/E:(2,3)(4,5)(6,7)(8,9)(19,20)/F:1,2,3,6,7,4,5,8,9,13,10,11,12,14,15,16,19,17,20,18,21/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10w13;s13;s15;d15;d16;s14;s16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,6.7656,0;-3.4731,5.7656,0;-4.3391,7.2656,0;-4.3391,8.2656,0;-5.2052,6.7656,0;-3.4731,8.7656,0;-4.3391,5.2656,0;-5.2052,8.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.0401,7.0156,0;-4.3391,4.7656,0;-5.2052,9.2656,0;
Duplicates	CHEMBL108423
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108423.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108423.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108423.sdf