CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17081 (6126)

Formula C₆H₆O₄

MW 142.11

InChIKey CGBYBGVMDAPUIH-NNUUXTPJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

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 0.39

logP 0.492

PSA 74.6

MR 34.0256

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.85643

PM7_Total_Energy_ev -1999.18574

PM7_Electronic_Energy_ev -8531.88974

PM7_Dipole_Debye 10.2636

PM7_Point_Group C2

PM7_HOMO_Energy_ev -0.745

PM7_LUMO_Energy_ev 9.012

PM7_COSMO_Area_square_ang 167.88

PM7_COSMO_Volue_cubic_ang 167.2

PM7_Electron_Affinity_ev -9.012

PM7_Ionization_Energy_ev 0.745

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev 4.1335

PM7_Electronigativity_ev -4.1335

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 1.7511348006559393

OPENEYE_Name (~{Z})-2,3-dimethylbut-2-enedioate

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

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

InChI 1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/fC6H6O4/q-2

InChI_3D 1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-

AuxInfo 1/1/N:5,6,1,2,3,4,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCO-O-OOHHHHHH/rB:w1;s1;s2;s1;s2;s3;s4;d3;d4;s5;s5;s5;s6;s6;s6;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;1.5,-.866,0;0,-1.7321,0;1,1.7321,0;-1.5,-.866,0;2.5,.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;

Duplicates ChEBI17081;ChEBI136689

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17081.sdf

Formula	C₆H₆O₄
MW	142.11
InChIKey	CGBYBGVMDAPUIH-NNUUXTPJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
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	0.39
logP	0.492
PSA	74.6
MR	34.0256
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.85643
PM7_Total_Energy_ev	-1999.18574
PM7_Electronic_Energy_ev	-8531.88974
PM7_Dipole_Debye	10.2636
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-0.745
PM7_LUMO_Energy_ev	9.012
PM7_COSMO_Area_square_ang	167.88
PM7_COSMO_Volue_cubic_ang	167.2
PM7_Electron_Affinity_ev	-9.012
PM7_Ionization_Energy_ev	0.745
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	4.1335
PM7_Electronigativity_ev	-4.1335
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	1.7511348006559393
OPENEYE_Name	(~{Z})-2,3-dimethylbut-2-enedioate
SMILES	C(=C(C(=O)[O-])C)(C(=O)[O-])C
Canonical_SMILES	C/C(=C(/C(=O)O)C)/C(=O)O
InChI	1/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/fC6H6O4/q-2
InChI_3D	1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3-
AuxInfo	1/1/N:5,6,1,2,3,4,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:16nCCCCCCO-O-OOHHHHHH/rB:w1;s1;s2;s1;s2;s3;s4;d3;d4;s5;s5;s5;s6;s6;s6;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0;-.5,.866,0;1.5,-.866,0;0,-1.7321,0;1,1.7321,0;-1.5,-.866,0;2.5,.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;
Duplicates	ChEBI17081;ChEBI136689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17081.sdf