CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17344 (6320)

Formula C₇H₆O₆

MW 186.12

InChIKey SLUDRBHRUDRZJZ-SOMQBULBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 3

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 -0.96

logP -0.2772

PSA 111.9

MR 40.1304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.8189

PM7_Total_Energy_ev -2712.44143

PM7_Electronic_Energy_ev -12534.28121

PM7_Dipole_Debye 1.82612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.94

PM7_LUMO_Energy_ev -2.091

PM7_COSMO_Area_square_ang 201.38

PM7_COSMO_Volue_cubic_ang 198.5

PM7_Electron_Affinity_ev 2.091

PM7_Ionization_Energy_ev 10.94

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -6.5155

PM7_Electronigativity_ev 6.5155

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 4.797348881229517

OPENEYE_Name (3~{Z})-buta-1,3-diene-1,1,4-tricarboxylic acid

SMILES C(=CC(=O)O)C=C(C(=O)O)C(=O)O

Canonical_SMILES OC(=O)/C=CC=C(C(=O)O)C(=O)O

InChI 1/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H

InChI_3D 1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-

AuxInfo 1/1/N:1,3,2,4,5,6,7,8,11,9,12,10,13/E:(6,7)(8,9)(10,11,12,13)/gE:(2,3)/F:1,3,2,4,5,6,7,11,8,12,9,13,10/E:(6,7)(10,12)(11,13)/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;s1;d3;s2;s4;s4;d5;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;1,1.7321,0;1,-1.7321,0;0,3.4641,0;1.5,.866,0;-.5,-2.5981,0;-1.5,2.5981,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-3.0311,0;-1.75,3.0311,0;2,2.5981,0;

Duplicates ChEBI17344

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17344.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17344.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17344.sdf

Formula	C₇H₆O₆
MW	186.12
InChIKey	SLUDRBHRUDRZJZ-SOMQBULBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	3
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	-0.96
logP	-0.2772
PSA	111.9
MR	40.1304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.8189
PM7_Total_Energy_ev	-2712.44143
PM7_Electronic_Energy_ev	-12534.28121
PM7_Dipole_Debye	1.82612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.94
PM7_LUMO_Energy_ev	-2.091
PM7_COSMO_Area_square_ang	201.38
PM7_COSMO_Volue_cubic_ang	198.5
PM7_Electron_Affinity_ev	2.091
PM7_Ionization_Energy_ev	10.94
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-6.5155
PM7_Electronigativity_ev	6.5155
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	4.797348881229517
OPENEYE_Name	(3~{Z})-buta-1,3-diene-1,1,4-tricarboxylic acid
SMILES	C(=CC(=O)O)C=C(C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)/C=CC=C(C(=O)O)C(=O)O
InChI	1/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/f/h8,10,12H
InChI_3D	1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-
AuxInfo	1/1/N:1,3,2,4,5,6,7,8,11,9,12,10,13/E:(6,7)(8,9)(10,11,12,13)/gE:(2,3)/F:1,3,2,4,5,6,7,11,8,12,9,13,10/E:(6,7)(10,12)(11,13)/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;s1;d3;s2;s4;s4;d5;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;1,1.7321,0;1,-1.7321,0;0,3.4641,0;1.5,.866,0;-.5,-2.5981,0;-1.5,2.5981,0;1.5,2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;-.25,-3.0311,0;-1.75,3.0311,0;2,2.5981,0;
Duplicates	ChEBI17344
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17344.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17344.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17344.sdf