CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17117 (6147)

Formula C₆H₇O₆

MW 175.12

InChIKey IMUGYKFHMJLTOU-KFDNJBJUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -2.0491

PSA 111.9

MR 35.4514

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.15262

PM7_Total_Energy_ev -2604.99175

PM7_Electronic_Energy_ev -12005.81907

PM7_Dipole_Debye 13.0733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.048

PM7_LUMO_Energy_ev 2.419

PM7_COSMO_Area_square_ang 186.91

PM7_COSMO_Volue_cubic_ang 188.41

PM7_Electron_Affinity_ev -2.419

PM7_Ionization_Energy_ev 5.048

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -1.3145

PM7_Electronigativity_ev 1.3145

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 0.23140622070443284

OPENEYE_Name (4~{S},5~{R})-4,5-dihydroxy-2,6-dioxo-hexanoate

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

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

InChI 1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/fC6H7O6/q-1

InChI_3D 1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1

AuxInfo 1/1/N:4,1,6,2,5,3,8,12,9,11,7,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCO-OOOOOHHHHHHH/rB:;s2;s2;s1;s4s5;s3;d1;d2;d3;s5;s6;s1;s4;s4;s5;s6;s11;s12;/rC:;-2,-3.4641,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-4.3301,0;1,0,0;-1.5,-4.3301,0;-3.5,-2.5981,0;.366,-1.366,0;-1.866,-1.2321,0;-.25,.433,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI17117;ChEBI57442

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17117.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17117.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17117.sdf

Formula	C₆H₇O₆
MW	175.12
InChIKey	IMUGYKFHMJLTOU-KFDNJBJUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-2.0491
PSA	111.9
MR	35.4514
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.15262
PM7_Total_Energy_ev	-2604.99175
PM7_Electronic_Energy_ev	-12005.81907
PM7_Dipole_Debye	13.0733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.048
PM7_LUMO_Energy_ev	2.419
PM7_COSMO_Area_square_ang	186.91
PM7_COSMO_Volue_cubic_ang	188.41
PM7_Electron_Affinity_ev	-2.419
PM7_Ionization_Energy_ev	5.048
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-1.3145
PM7_Electronigativity_ev	1.3145
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	0.23140622070443284
OPENEYE_Name	(4~{S},5~{R})-4,5-dihydroxy-2,6-dioxo-hexanoate
SMILES	C(=O)C(C(CC(=O)C(=O)[O-])O)O
Canonical_SMILES	O=C[C@@H]([C@H](CC(=O)C(=O)O)O)O
InChI	1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/fC6H7O6/q-1
InChI_3D	1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/t3-,5-/m0/s1
AuxInfo	1/1/N:4,1,6,2,5,3,8,12,9,11,7,10/E:(11,12)/F:m/E:m/rA:19cCCCCCCO-OOOOOHHHHHHH/rB:;s2;s2;s1;s4s5;s3;d1;d2;d3;s5;s6;s1;s4;s4;s5;s6;s11;s12;/rC:;-2,-3.4641,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,-4.3301,0;1,0,0;-1.5,-4.3301,0;-3.5,-2.5981,0;.366,-1.366,0;-1.866,-1.2321,0;-.25,.433,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI17117;ChEBI57442
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17117.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17117.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17117.sdf