CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15624 (5035)

Formula C₆H₈O₆

MW 176.13

InChIKey IMUGYKFHMJLTOU-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.74

logP -2.0491

PSA 111.9

MR 35.4514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.77692

PM7_Total_Energy_ev -2616.36855

PM7_Electronic_Energy_ev -12364.88682

PM7_Dipole_Debye 1.84757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.735

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 188.94

PM7_COSMO_Volue_cubic_ang 193.58

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 10.735

PM7_Energy_Gap_ev 9.992

PM7_Global_Hardness_ev 4.996

PM7_Global_Softness_ev 0.200160128102482

PM7_Chemical_Potential_ev -5.739

PM7_Electronigativity_ev 5.739

PM7_Back_Donation_Energy_ev -1.249

PM7_Electrophilicity_ev 3.2962490992794233

OPENEYE_Name (4~{S},5~{S})-4,5-dihydroxy-2,6-dioxo-hexanoic acid

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)/f/h11H

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:4,1,6,2,5,3,7,12,8,11,9,10/E:(11,12)/F:4,1,6,2,5,3,7,12,8,11,10,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s2;s2;s1;s4s5;d1;d2;d3;s3;s5;s6;s1;s4;s4;s5;s6;s10;s11;s12;/rC:;-2,-3.4641,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-3.5,-2.5981,0;-3.5,-4.3301,0;.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;-4,-4.3301,0;.799,-1.116,0;-2.299,-1.4821,0;

Duplicates ChEBI15624;ChEBI17782

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15624.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	IMUGYKFHMJLTOU-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.74
logP	-2.0491
PSA	111.9
MR	35.4514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.77692
PM7_Total_Energy_ev	-2616.36855
PM7_Electronic_Energy_ev	-12364.88682
PM7_Dipole_Debye	1.84757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.735
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	188.94
PM7_COSMO_Volue_cubic_ang	193.58
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	10.735
PM7_Energy_Gap_ev	9.992
PM7_Global_Hardness_ev	4.996
PM7_Global_Softness_ev	0.200160128102482
PM7_Chemical_Potential_ev	-5.739
PM7_Electronigativity_ev	5.739
PM7_Back_Donation_Energy_ev	-1.249
PM7_Electrophilicity_ev	3.2962490992794233
OPENEYE_Name	(4~{S},5~{S})-4,5-dihydroxy-2,6-dioxo-hexanoic acid
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)/f/h11H
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:4,1,6,2,5,3,7,12,8,11,9,10/E:(11,12)/F:4,1,6,2,5,3,7,12,8,11,10,9/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:;s2;s2;s1;s4s5;d1;d2;d3;s3;s5;s6;s1;s4;s4;s5;s6;s10;s11;s12;/rC:;-2,-3.4641,0;-3,-3.4641,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-3.5,-2.5981,0;-3.5,-4.3301,0;.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;-4,-4.3301,0;.799,-1.116,0;-2.299,-1.4821,0;
Duplicates	ChEBI15624;ChEBI17782
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15624.sdf