CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100267 (291)

Formula C₁₃H₁₀O₅

MW 246.22

InChIKey MUGKSGDZGKOYAU-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

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 0.88

logP 2.2448

PSA 83.83

MR 64.3586

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.12185

PM7_Total_Energy_ev -3208.07896

PM7_Electronic_Energy_ev -19159.05786

PM7_Dipole_Debye 1.18207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 251.98

PM7_COSMO_Volue_cubic_ang 271.19

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -5.4975

PM7_Electronigativity_ev 5.4975

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.856387169835396

OPENEYE_Name 2-methoxynaphthalene-1,6-dicarboxylic acid

SMILES c1cc(cc2c1c(c(cc2)OC)C(=O)O)C(=O)O

Canonical_SMILES COc1ccc2c(c1C(=O)O)ccc(c2)C(=O)O

InChI 1/C13H10O5/c1-18-10-5-3-7-6-8(12(14)15)2-4-9(7)11(10)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H10O5/c1-18-10-5-3-7-6-8(12(14)15)2-4-9(7)11(10)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)

AuxInfo 1/1/N:13,3,2,1,4,5,6,8,7,10,9,11,12,14,16,15,17,18/E:(14,15)(16,17)/F:13,3,2,1,4,5,6,8,7,10,9,11,12,16,14,17,15,18/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;s2s5;s1d6;s3d5;s7;s4d9;s8;s9;;d11;d12;s11;s12;s10s13;s1;s2;s3;s4;s5;s13;s13;s13;s16;s17;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;2.6012,1.5124,0;3.4735,1.0079,0;-.8653,-.5012,0;2.5985,2.5124,0;5.2056,1.0084,0;-1.732,-.0025,0;3.4632,3.0147,0;-.8639,-1.5012,0;1.7312,3.0101,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.2966,-1.7518,0;1.7298,3.5101,0;

Duplicates CHEMBL100267

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.sdf

Formula	C₁₃H₁₀O₅
MW	246.22
InChIKey	MUGKSGDZGKOYAU-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
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	0.88
logP	2.2448
PSA	83.83
MR	64.3586
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.12185
PM7_Total_Energy_ev	-3208.07896
PM7_Electronic_Energy_ev	-19159.05786
PM7_Dipole_Debye	1.18207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	251.98
PM7_COSMO_Volue_cubic_ang	271.19
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-5.4975
PM7_Electronigativity_ev	5.4975
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.856387169835396
OPENEYE_Name	2-methoxynaphthalene-1,6-dicarboxylic acid
SMILES	c1cc(cc2c1c(c(cc2)OC)C(=O)O)C(=O)O
Canonical_SMILES	COc1ccc2c(c1C(=O)O)ccc(c2)C(=O)O
InChI	1/C13H10O5/c1-18-10-5-3-7-6-8(12(14)15)2-4-9(7)11(10)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H10O5/c1-18-10-5-3-7-6-8(12(14)15)2-4-9(7)11(10)13(16)17/h2-6H,1H3,(H,14,15)(H,16,17)
AuxInfo	1/1/N:13,3,2,1,4,5,6,8,7,10,9,11,12,14,16,15,17,18/E:(14,15)(16,17)/F:13,3,2,1,4,5,6,8,7,10,9,11,12,16,14,17,15,18/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:;d1;d2;;s2s5;s1d6;s3d5;s7;s4d9;s8;s9;;d11;d12;s11;s12;s10s13;s1;s2;s3;s4;s5;s13;s13;s13;s16;s17;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;;2.6012,1.5124,0;3.4735,1.0079,0;-.8653,-.5012,0;2.5985,2.5124,0;5.2056,1.0084,0;-1.732,-.0025,0;3.4632,3.0147,0;-.8639,-1.5012,0;1.7312,3.0101,0;4.3394,1.5081,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-1.2966,-1.7518,0;1.7298,3.5101,0;
Duplicates	CHEMBL100267
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100267.sdf