CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32245_m2 (10163)

Formula C₄H₄O₆

MW 148.07

InChIKey DHVVKVAWLAZKCZ-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

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 -2.19

logP -2.1226

PSA 115.06

MR 27.2092

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.15167

PM7_Total_Energy_ev -2315.29047

PM7_Electronic_Energy_ev -9545.52053

PM7_Dipole_Debye 9.12168

PM7_Point_Group C2

PM7_HOMO_Energy_ev 0.853

PM7_LUMO_Energy_ev 9.41

PM7_COSMO_Area_square_ang 153.16

PM7_COSMO_Volue_cubic_ang 150.52

PM7_Electron_Affinity_ev -9.41

PM7_Ionization_Energy_ev -0.853

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev 5.1315

PM7_Electronigativity_ev -5.1315

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 3.077280851934089

OPENEYE_Name (2~{S},3~{S})-1,4-dihydroxy-1,4-dioxo-butane-2,3-diolate

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

Canonical_SMILES O[C@@H]([C@@H](C(=O)O)O)C(=O)O

InChI 1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/q-2/f/h7,9H

InChI_3D 1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,6,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:3,4,1,2,5,6,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5-1,6-1/rA:14cCCCCO-O-OOOOHHHH/rB:;s1;s2s3;s3;s4;d1;d2;s1;s2;s3;s4;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;-1.866,-1.2321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;

Duplicates ChEBI32245_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32245_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32245_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32245_m2.sdf

Formula	C₄H₄O₆
MW	148.07
InChIKey	DHVVKVAWLAZKCZ-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
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	-2.19
logP	-2.1226
PSA	115.06
MR	27.2092
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.15167
PM7_Total_Energy_ev	-2315.29047
PM7_Electronic_Energy_ev	-9545.52053
PM7_Dipole_Debye	9.12168
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	0.853
PM7_LUMO_Energy_ev	9.41
PM7_COSMO_Area_square_ang	153.16
PM7_COSMO_Volue_cubic_ang	150.52
PM7_Electron_Affinity_ev	-9.41
PM7_Ionization_Energy_ev	-0.853
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	5.1315
PM7_Electronigativity_ev	-5.1315
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	3.077280851934089
OPENEYE_Name	(2~{S},3~{S})-1,4-dihydroxy-1,4-dioxo-butane-2,3-diolate
SMILES	C(=O)(C(C(C(=O)O)[O-])[O-])O
Canonical_SMILES	O[C@@H]([C@@H](C(=O)O)O)C(=O)O
InChI	1/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/q-2/f/h7,9H
InChI_3D	1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,6,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8,9,10)/gE:(1,2)/F:3,4,1,2,5,6,9,7,10,8/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:5-1,6-1/rA:14cCCCCO-O-OOOOHHHH/rB:;s1;s2s3;s3;s4;d1;d2;s1;s2;s3;s4;s9;s10;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;-1.866,-1.2321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;
Duplicates	ChEBI32245_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32245_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32245_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32245_m2.sdf