CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27031 (7549)

Formula C₆H₄O₄

MW 140.1

InChIKey TXXHDPDFNKHHGW-QHTIDJJQNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 0.268

PSA 74.6

MR 33.5516

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.69972

PM7_Total_Energy_ev -1972.36979

PM7_Electronic_Energy_ev -7545.63467

PM7_Dipole_Debye 6.27296

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -2.018

PM7_LUMO_Energy_ev 6.674

PM7_COSMO_Area_square_ang 170.84

PM7_COSMO_Volue_cubic_ang 160.06

PM7_Electron_Affinity_ev -6.674

PM7_Ionization_Energy_ev 2.018

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev 2.328

PM7_Electronigativity_ev -2.328

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 0.6235140358950759

OPENEYE_Name (2~{Z},4~{E})-hexa-2,4-dienedioate

SMILES C(=CC(=O)[O-])C=CC(=O)[O-]

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

InChI 1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/fC6H4O4/q-2

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:m/E:m/rA:14nCCCCCCO-O-OOHHHH/rB:s1;w1;w2;s3;s4;s5;s6;d5;d6;s1;s2;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1,1.7321,0;-1.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;

Duplicates ChEBI27031;ChEBI27035;ChEBI32379;ChEBI36157

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27031.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27031.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27031.sdf

Formula	C₆H₄O₄
MW	140.1
InChIKey	TXXHDPDFNKHHGW-QHTIDJJQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	0.268
PSA	74.6
MR	33.5516
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.69972
PM7_Total_Energy_ev	-1972.36979
PM7_Electronic_Energy_ev	-7545.63467
PM7_Dipole_Debye	6.27296
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-2.018
PM7_LUMO_Energy_ev	6.674
PM7_COSMO_Area_square_ang	170.84
PM7_COSMO_Volue_cubic_ang	160.06
PM7_Electron_Affinity_ev	-6.674
PM7_Ionization_Energy_ev	2.018
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	2.328
PM7_Electronigativity_ev	-2.328
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	0.6235140358950759
OPENEYE_Name	(2~{Z},4~{E})-hexa-2,4-dienedioate
SMILES	C(=CC(=O)[O-])C=CC(=O)[O-]
Canonical_SMILES	OC(=O)/C=C/C=CC(=O)O
InChI	1/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/fC6H4O4/q-2
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:m/E:m/rA:14nCCCCCCO-O-OOHHHH/rB:s1;w1;w2;s3;s4;s5;s6;d5;d6;s1;s2;s3;s4;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1,1.7321,0;-1.5,-2.5981,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;
Duplicates	ChEBI27031;ChEBI27035;ChEBI32379;ChEBI36157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27031.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27031.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27031.sdf