CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16537 (5708)

Formula C₆H₈O₈

MW 208.12

InChIKey DSLZVSRJTYRBFB-CBYKISRWNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.88

logP -3.4008

PSA 155.52

MR 39.1468

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.0114

PM7_Total_Energy_ev -3209.79676

PM7_Electronic_Energy_ev -16434.77159

PM7_Dipole_Debye 3.6427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.679

PM7_LUMO_Energy_ev 8.652

PM7_COSMO_Area_square_ang 201.04

PM7_COSMO_Volue_cubic_ang 213.69

PM7_Electron_Affinity_ev -8.652

PM7_Ionization_Energy_ev 2.679

PM7_Energy_Gap_ev 11.331

PM7_Global_Hardness_ev 5.6655

PM7_Global_Softness_ev 0.17650692789691996

PM7_Chemical_Potential_ev 2.9865

PM7_Electronigativity_ev -2.9865

PM7_Back_Donation_Energy_ev -1.416375

PM7_Electrophilicity_ev 0.7871487291501191

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxyhexanedioate

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

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

InChI 1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/fC6H8O8/q-2

InChI_3D 1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

AuxInfo 1/1/N:5,6,3,4,1,2,13,14,11,12,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:m/rA:22cCCCCCCO-O-OOOOOOHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;d1;d2;s3;s4;s5;s6;s3;s4;s5;s6;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI16537;ChEBI21040;ChEBI21100_m1;ChEBI21332;ChEBI21397_m1;ChEBI30612;ChEBI37535;ChEBI37536;ChEBI37546;ChEBI37547;ChEBI37571

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16537.sdf

Formula	C₆H₈O₈
MW	208.12
InChIKey	DSLZVSRJTYRBFB-CBYKISRWNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.88
logP	-3.4008
PSA	155.52
MR	39.1468
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.0114
PM7_Total_Energy_ev	-3209.79676
PM7_Electronic_Energy_ev	-16434.77159
PM7_Dipole_Debye	3.6427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.679
PM7_LUMO_Energy_ev	8.652
PM7_COSMO_Area_square_ang	201.04
PM7_COSMO_Volue_cubic_ang	213.69
PM7_Electron_Affinity_ev	-8.652
PM7_Ionization_Energy_ev	2.679
PM7_Energy_Gap_ev	11.331
PM7_Global_Hardness_ev	5.6655
PM7_Global_Softness_ev	0.17650692789691996
PM7_Chemical_Potential_ev	2.9865
PM7_Electronigativity_ev	-2.9865
PM7_Back_Donation_Energy_ev	-1.416375
PM7_Electrophilicity_ev	0.7871487291501191
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxyhexanedioate
SMILES	C(=O)(C(C(C(C(C(=O)[O-])O)O)O)O)[O-]
Canonical_SMILES	O[C@H]([C@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)O)O
InChI	1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/fC6H8O8/q-2
InChI_3D	1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
AuxInfo	1/1/N:5,6,3,4,1,2,13,14,11,12,7,9,8,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:m/E:m/rA:22cCCCCCCO-O-OOOOOOHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;s2;d1;d2;s3;s4;s5;s6;s3;s4;s5;s6;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-2,-5.1962,0;1,0,0;-3.5,-4.3301,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI16537;ChEBI21040;ChEBI21100_m1;ChEBI21332;ChEBI21397_m1;ChEBI30612;ChEBI37535;ChEBI37536;ChEBI37546;ChEBI37547;ChEBI37571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16537.sdf