CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18003 (6761)

Formula C₇H₆O₆

MW 186.12

InChIKey QTJJMXJJLLAWNP-QIQUEDJNNA-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 4

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 -1.26

logP -0.2772

PSA 111.9

MR 40.1304

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.37892

PM7_Total_Energy_ev -2711.73148

PM7_Electronic_Energy_ev -12741.20377

PM7_Dipole_Debye 2.94881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev -1.869

PM7_COSMO_Area_square_ang 196.61

PM7_COSMO_Volue_cubic_ang 196.24

PM7_Electron_Affinity_ev 1.869

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -6.1035

PM7_Electronigativity_ev 6.1035

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 4.398714399574921

OPENEYE_Name (~{Z})-2-hydroxy-3-[(~{E})-3-oxoprop-1-enyl]but-2-enedioic acid

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

Canonical_SMILES O=C/C=C/C(=C(C(=O)O)/O)/C(=O)O

InChI 1/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;s1;s2;w4;s4;s5;d3;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;1.5,-.866,0;-2,-3.4641,0;0,-3.4641,0;1.5,-2.5981,0;-2,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-3.4641,0;2,-2.5981,0;-2.5,-1.7321,0;

Duplicates ChEBI18003

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18003.sdf

Formula	C₇H₆O₆
MW	186.12
InChIKey	QTJJMXJJLLAWNP-QIQUEDJNNA-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	4
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	-1.26
logP	-0.2772
PSA	111.9
MR	40.1304
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.37892
PM7_Total_Energy_ev	-2711.73148
PM7_Electronic_Energy_ev	-12741.20377
PM7_Dipole_Debye	2.94881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	-1.869
PM7_COSMO_Area_square_ang	196.61
PM7_COSMO_Volue_cubic_ang	196.24
PM7_Electron_Affinity_ev	1.869
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-6.1035
PM7_Electronigativity_ev	6.1035
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	4.398714399574921
OPENEYE_Name	(~{Z})-2-hydroxy-3-[(~{E})-3-oxoprop-1-enyl]but-2-enedioic acid
SMILES	C(=CC(=C(C(=O)O)O)C(=O)O)C=O
Canonical_SMILES	O=C/C=C/C(=C(C(=O)O)/O)/C(=O)O
InChI	1/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/b2-1+,5-4-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,12,10,13/E:(10,11)(12,13)/F:1,2,3,4,5,6,7,8,11,12,9,13,10/rA:19nCCCCCCCOOOOOOHHHHHH/rB:w1;s1;s2;w4;s4;s5;d3;d6;d7;s5;s6;s7;s1;s2;s3;s11;s12;s13;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;1.5,-.866,0;-2,-3.4641,0;0,-3.4641,0;1.5,-2.5981,0;-2,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-3.4641,0;2,-2.5981,0;-2.5,-1.7321,0;
Duplicates	ChEBI18003
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18003.sdf