CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30799 (8943)

Formula C₄H₂O₆

MW 146.06

InChIKey BLNNXYDKWOJQGK-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.08

logP -1.7062

PSA 108.74

MR 25.2856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.36361

PM7_Total_Energy_ev -2288.78312

PM7_Electronic_Energy_ev -8955.43821

PM7_Dipole_Debye 2.7967

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.984

PM7_LUMO_Energy_ev -2.326

PM7_COSMO_Area_square_ang 149.14

PM7_COSMO_Volue_cubic_ang 140.46

PM7_Electron_Affinity_ev 2.326

PM7_Ionization_Energy_ev 10.984

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -6.655

PM7_Electronigativity_ev 6.655

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 5.115387502887503

OPENEYE_Name 2,3-dioxobutanedioic acid

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

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

InChI 1/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)

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:12nCCCCOOOOOOHH/rB:s1;s1;s2;d1;d2;d3;d4;s3;s4;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.25,2.1651,0;-.25,-3.0311,0;

Duplicates ChEBI30799

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30799.sdf

Formula	C₄H₂O₆
MW	146.06
InChIKey	BLNNXYDKWOJQGK-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.08
logP	-1.7062
PSA	108.74
MR	25.2856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.36361
PM7_Total_Energy_ev	-2288.78312
PM7_Electronic_Energy_ev	-8955.43821
PM7_Dipole_Debye	2.7967
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.984
PM7_LUMO_Energy_ev	-2.326
PM7_COSMO_Area_square_ang	149.14
PM7_COSMO_Volue_cubic_ang	140.46
PM7_Electron_Affinity_ev	2.326
PM7_Ionization_Energy_ev	10.984
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-6.655
PM7_Electronigativity_ev	6.655
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	5.115387502887503
OPENEYE_Name	2,3-dioxobutanedioic acid
SMILES	C(=O)(C(=O)C(=O)O)C(=O)O
Canonical_SMILES	O=C(C(=O)C(=O)O)C(=O)O
InChI	1/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C4H2O6/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)
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:12nCCCCOOOOOOHH/rB:s1;s1;s2;d1;d2;d3;d4;s3;s4;s9;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1.5,.866,0;1,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-.25,2.1651,0;-.25,-3.0311,0;
Duplicates	ChEBI30799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30799.sdf