CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17778_s0_t1 (6626)

Formula C₄H₂O₆

MW 146.06

InChIKey BZCOSCNPHJNQBP-BAZDIXAYNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

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 -0.51

logP -0.5168

PSA 115.06

MR 27.5552

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.78501

PM7_Total_Energy_ev -2290.72488

PM7_Electronic_Energy_ev -8861.24842

PM7_Dipole_Debye 2.80992

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.033

PM7_LUMO_Energy_ev 8.516

PM7_COSMO_Area_square_ang 151.16

PM7_COSMO_Volue_cubic_ang 141.84

PM7_Electron_Affinity_ev -8.516

PM7_Ionization_Energy_ev 1.033

PM7_Energy_Gap_ev 9.549

PM7_Global_Hardness_ev 4.7745

PM7_Global_Softness_ev 0.2094460152895591

PM7_Chemical_Potential_ev 3.7415

PM7_Electronigativity_ev -3.7415

PM7_Back_Donation_Energy_ev -1.193625

PM7_Electrophilicity_ev 1.4659987695046601

OPENEYE_Name (~{E})-2,3-dihydroxybut-2-enedioate

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

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

InChI 1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/fC4H2O6/q-2

InChI_3D 1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+

AuxInfo 1/1/N:1,4,2,3,5,10,6,8,7,9/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:12nCCCCOOOO-O-OHH/rB:s1;;w1s3;s1;d2;d3;s2;s3;s4;s5;s10;/rC:;-.5,-.866,0;1.5,.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;1.5,-.866,0;-.25,1.299,0;1.25,-1.299,0;

Duplicates ChEBI17778_s0_t1;ChEBI17795;ChEBI49012_t1;ChEBI49013_t1;ChEBI58265_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t1.sdf

Formula	C₄H₂O₆
MW	146.06
InChIKey	BZCOSCNPHJNQBP-BAZDIXAYNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
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	-0.51
logP	-0.5168
PSA	115.06
MR	27.5552
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.78501
PM7_Total_Energy_ev	-2290.72488
PM7_Electronic_Energy_ev	-8861.24842
PM7_Dipole_Debye	2.80992
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.033
PM7_LUMO_Energy_ev	8.516
PM7_COSMO_Area_square_ang	151.16
PM7_COSMO_Volue_cubic_ang	141.84
PM7_Electron_Affinity_ev	-8.516
PM7_Ionization_Energy_ev	1.033
PM7_Energy_Gap_ev	9.549
PM7_Global_Hardness_ev	4.7745
PM7_Global_Softness_ev	0.2094460152895591
PM7_Chemical_Potential_ev	3.7415
PM7_Electronigativity_ev	-3.7415
PM7_Back_Donation_Energy_ev	-1.193625
PM7_Electrophilicity_ev	1.4659987695046601
OPENEYE_Name	(~{E})-2,3-dihydroxybut-2-enedioate
SMILES	C(=C(C(=O)[O-])O)(C(=O)[O-])O
Canonical_SMILES	O/C(=C(C(=O)O)/O)/C(=O)O
InChI	1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/fC4H2O6/q-2
InChI_3D	1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+
AuxInfo	1/1/N:1,4,2,3,5,10,6,8,7,9/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:m/E:m/rA:12nCCCCOOOO-O-OHH/rB:s1;;w1s3;s1;d2;d3;s2;s3;s4;s5;s10;/rC:;-.5,-.866,0;1.5,.866,0;1,0,0;-.5,.866,0;-1.5,-.866,0;2.5,.866,0;0,-1.7321,0;1,1.7321,0;1.5,-.866,0;-.25,1.299,0;1.25,-1.299,0;
Duplicates	ChEBI17778_s0_t1;ChEBI17795;ChEBI49012_t1;ChEBI49013_t1;ChEBI58265_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17778_s0_t1.sdf