CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192513 (2534902)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey BMOVVZHVJRTDTD-CMLSCEPHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.4387

PSA 104.06

MR 78.0706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.84925

PM7_Total_Energy_ev -3926.20317

PM7_Electronic_Energy_ev -27942.90797

PM7_Dipole_Debye 3.34192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 285.73

PM7_COSMO_Volue_cubic_ang 338.89

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.6360505144995323

OPENEYE_Name 2-[2-[2-(carboxymethyl)-4-hydroxy-phenoxy]phenyl]acetic acid

SMILES c1ccc(c(c1)CC(=O)O)Oc2ccc(cc2CC(=O)O)O

Canonical_SMILES OC(=O)Cc1ccccc1Oc1ccc(cc1CC(=O)O)O

InChI 1/C16H14O6/c17-12-5-6-14(11(7-12)9-16(20)21)22-13-4-2-1-3-10(13)8-15(18)19/h1-7,17H,8-9H2,(H,18,19)(H,20,21)/f/h18,20H

InChI_3D 1S/C16H14O6/c17-12-5-6-14(11(7-12)9-16(20)21)22-13-4-2-1-3-10(13)8-15(18)19/h1-7,17H,8-9H2,(H,18,19)(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,16,8,9,10,11,12,13,14,19,17,20,18,21,22/E:(18,19)(20,21)/F:1,2,3,4,5,6,7,15,16,8,9,10,11,12,13,14,19,20,17,21,18,22/rA:36nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;;;s8s13;s9s14;d13;d14;s10;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.61,4.2656,0;-1.7395,3.763,0;-1.7425,5.7681,0;.8675,1.5027,0;-.872,5.2655,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;2.6025,2.4976,0;.8571,6.2706,0;1.735,2.0001,0;-.0074,5.7681,0;3.467,1.995,0;1.7246,5.7732,0;-3.4731,5.7656,0;2.6054,3.4976,0;.8542,7.2706,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0434,4.0162,0;-1.7409,3.263,0;-1.7432,6.2681,0;1.4863,2.4339,0;1.9837,1.5664,0;-.2587,6.2004,0;.2439,5.3358,0;-3.4731,6.2656,0;3.0392,3.7463,0;1.2865,7.5219,0;

Duplicates CHEMBL5192513

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192513.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	BMOVVZHVJRTDTD-CMLSCEPHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.4387
PSA	104.06
MR	78.0706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.84925
PM7_Total_Energy_ev	-3926.20317
PM7_Electronic_Energy_ev	-27942.90797
PM7_Dipole_Debye	3.34192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	285.73
PM7_COSMO_Volue_cubic_ang	338.89
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.6360505144995323
OPENEYE_Name	2-[2-[2-(carboxymethyl)-4-hydroxy-phenoxy]phenyl]acetic acid
SMILES	c1ccc(c(c1)CC(=O)O)Oc2ccc(cc2CC(=O)O)O
Canonical_SMILES	OC(=O)Cc1ccccc1Oc1ccc(cc1CC(=O)O)O
InChI	1/C16H14O6/c17-12-5-6-14(11(7-12)9-16(20)21)22-13-4-2-1-3-10(13)8-15(18)19/h1-7,17H,8-9H2,(H,18,19)(H,20,21)/f/h18,20H
InChI_3D	1S/C16H14O6/c17-12-5-6-14(11(7-12)9-16(20)21)22-13-4-2-1-3-10(13)8-15(18)19/h1-7,17H,8-9H2,(H,18,19)(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,16,8,9,10,11,12,13,14,19,17,20,18,21,22/E:(18,19)(20,21)/F:1,2,3,4,5,6,7,15,16,8,9,10,11,12,13,14,19,20,17,21,18,22/rA:36nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;s5d7;d4s8;s6d9;;;s8s13;s9s14;d13;d14;s10;s13;s14;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.61,4.2656,0;-1.7395,3.763,0;-1.7425,5.7681,0;.8675,1.5027,0;-.872,5.2655,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;2.6025,2.4976,0;.8571,6.2706,0;1.735,2.0001,0;-.0074,5.7681,0;3.467,1.995,0;1.7246,5.7732,0;-3.4731,5.7656,0;2.6054,3.4976,0;.8542,7.2706,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0434,4.0162,0;-1.7409,3.263,0;-1.7432,6.2681,0;1.4863,2.4339,0;1.9837,1.5664,0;-.2587,6.2004,0;.2439,5.3358,0;-3.4731,6.2656,0;3.0392,3.7463,0;1.2865,7.5219,0;
Duplicates	CHEMBL5192513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192513.sdf