CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16508 (5689)

Formula C₆H₆O₄

MW 142.11

InChIKey TXXHDPDFNKHHGW-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.268

PSA 74.6

MR 33.5516

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.609

PM7_Total_Energy_ev -1998.83987

PM7_Electronic_Energy_ev -8139.00044

PM7_Dipole_Debye 0.00506

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.584

PM7_LUMO_Energy_ev -1.632

PM7_COSMO_Area_square_ang 170.46

PM7_COSMO_Volue_cubic_ang 161.46

PM7_Electron_Affinity_ev 1.632

PM7_Ionization_Energy_ev 10.584

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -6.108

PM7_Electronigativity_ev 6.108

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 4.167522788203754

OPENEYE_Name (2~{Z},4~{Z})-hexa-2,4-dienedioic acid

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

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

InChI 1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:1,2,3,4,5,6,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:16nCCCCCCOOOOHHHHHH/rB:s1;w1;w2;s3;s4;d5;d6;s5;s6;s1;s2;s3;s4;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;1,1.7321,0;-1.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,3.0311,0;-.25,-3.8971,0;

Duplicates ChEBI16508;ChEBI27036;ChEBI27671;ChEBI38407

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16508.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16508.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16508.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	TXXHDPDFNKHHGW-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.268
PSA	74.6
MR	33.5516
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.609
PM7_Total_Energy_ev	-1998.83987
PM7_Electronic_Energy_ev	-8139.00044
PM7_Dipole_Debye	0.00506
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.584
PM7_LUMO_Energy_ev	-1.632
PM7_COSMO_Area_square_ang	170.46
PM7_COSMO_Volue_cubic_ang	161.46
PM7_Electron_Affinity_ev	1.632
PM7_Ionization_Energy_ev	10.584
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-6.108
PM7_Electronigativity_ev	6.108
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	4.167522788203754
OPENEYE_Name	(2~{Z},4~{Z})-hexa-2,4-dienedioic acid
SMILES	C(=CC(=O)O)C=CC(=O)O
Canonical_SMILES	OC(=O)/C=CC=C/C(=O)O
InChI	1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1-,4-2-
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:1,2,3,4,5,6,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/rA:16nCCCCCCOOOOHHHHHH/rB:s1;w1;w2;s3;s4;d5;d6;s5;s6;s1;s2;s3;s4;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;1,1.7321,0;-1.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;-.25,3.0311,0;-.25,-3.8971,0;
Duplicates	ChEBI16508;ChEBI27036;ChEBI27671;ChEBI38407
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16508.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16508.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16508.sdf