CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08632 (8249)

Formula C₉H₆O₆

MW 210.14

InChIKey QMKYBPDZANOJGF-TUSFSZEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 0.7812

PSA 111.9

MR 47.3199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.87983

PM7_Total_Energy_ev -2958.99768

PM7_Electronic_Energy_ev -14916.30961

PM7_Dipole_Debye 2.37648

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.106

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 213.86

PM7_COSMO_Volue_cubic_ang 217.94

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 11.106

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -6.3165

PM7_Electronigativity_ev 6.3165

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 4.165170920764171

OPENEYE_Name benzene-1,3,5-tricarboxylic acid

SMILES c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O

InChI 1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:1,2,3,4,5,6,7,8,9,13,10,14,11,15,12/E:(1,2,3)(4,5,6)(7,8,9)(10,12,14)(11,13,15)/rA:21nCCCCCCCCCOOOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;d7;d8;d9;s7;s8;s9;s1;s2;s3;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;-1.7313,-1.0038,0;2.5995,.495,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,-1.2544,0;3.0322,.2444,0;-.866,4.0104,0;

Duplicates DB08632

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08632.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08632.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08632.sdf

Formula	C₉H₆O₆
MW	210.14
InChIKey	QMKYBPDZANOJGF-TUSFSZEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	0.7812
PSA	111.9
MR	47.3199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.87983
PM7_Total_Energy_ev	-2958.99768
PM7_Electronic_Energy_ev	-14916.30961
PM7_Dipole_Debye	2.37648
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.106
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	213.86
PM7_COSMO_Volue_cubic_ang	217.94
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	11.106
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-6.3165
PM7_Electronigativity_ev	6.3165
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	4.165170920764171
OPENEYE_Name	benzene-1,3,5-tricarboxylic acid
SMILES	c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
InChI	1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,11,14,12,15/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12,13,14,15)/gE:(1,2,3)/F:1,2,3,4,5,6,7,8,9,13,10,14,11,15,12/E:(1,2,3)(4,5,6)(7,8,9)(10,12,14)(11,13,15)/rA:21nCCCCCCCCCOOOOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;d7;d8;d9;s7;s8;s9;s1;s2;s3;s13;s14;s15;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-2.5995,.495,0;1.7313,-1.0038,0;.866,3.5104,0;-1.7313,-1.0038,0;2.5995,.495,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.164,-1.2544,0;3.0322,.2444,0;-.866,4.0104,0;
Duplicates	DB08632
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08632.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08632.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08632.sdf