CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29071_t0 (8574)

Formula C₆H₇O₆

MW 175.12

InChIKey IBGYNIRCYXIAON-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 1

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 -1.98

logP -2.0475

PSA 111.9

MR 35.4514

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.54989

PM7_Total_Energy_ev -2605.29191

PM7_Electronic_Energy_ev -12017.12927

PM7_Dipole_Debye 11.01015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.163

PM7_LUMO_Energy_ev 2.454

PM7_COSMO_Area_square_ang 186.56

PM7_COSMO_Volue_cubic_ang 188.27

PM7_Electron_Affinity_ev -2.454

PM7_Ionization_Energy_ev 5.163

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -1.3545

PM7_Electronigativity_ev 1.3545

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 0.2408652028357621

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

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

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

InChI 1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/fC6H7O6/q-1

InChI_3D 1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1

AuxInfo 1/1/N:4,5,6,1,3,2,11,12,8,10,7,9/E:(11,12)/F:m/E:m/rA:19cCCCCCCO-OOOOOHHHHHHH/rB:s1;;s1;s3;s3s4;s2;d1;d2;d3;s5;s6;s4;s4;s5;s5;s6;s11;s12;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-3.5,2.5981,0;-.134,2.2321,0;-.933,.616,0;-.067,1.116,0;-2.5,3.0981,0;-2.5,2.0981,0;-1.433,1.4821,0;-3.75,3.0311,0;-.134,2.7321,0;

Duplicates ChEBI29071_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29071_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29071_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29071_t0.sdf

Formula	C₆H₇O₆
MW	175.12
InChIKey	IBGYNIRCYXIAON-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	1
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	-1.98
logP	-2.0475
PSA	111.9
MR	35.4514
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.54989
PM7_Total_Energy_ev	-2605.29191
PM7_Electronic_Energy_ev	-12017.12927
PM7_Dipole_Debye	11.01015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.163
PM7_LUMO_Energy_ev	2.454
PM7_COSMO_Area_square_ang	186.56
PM7_COSMO_Volue_cubic_ang	188.27
PM7_Electron_Affinity_ev	-2.454
PM7_Ionization_Energy_ev	5.163
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-1.3545
PM7_Electronigativity_ev	1.3545
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	0.2408652028357621
OPENEYE_Name	(4~{S})-4,6-dihydroxy-2,5-dioxo-hexanoate
SMILES	C(=O)(C(=O)[O-])CC(C(=O)CO)O
Canonical_SMILES	OCC(=O)[C@H](CC(=O)C(=O)O)O
InChI	1/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/fC6H7O6/q-1
InChI_3D	1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/t3-/m0/s1
AuxInfo	1/1/N:4,5,6,1,3,2,11,12,8,10,7,9/E:(11,12)/F:m/E:m/rA:19cCCCCCCO-OOOOOHHHHHHH/rB:s1;;s1;s3;s3s4;s2;d1;d2;d3;s5;s6;s4;s4;s5;s5;s6;s11;s12;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-3.5,2.5981,0;-.134,2.2321,0;-.933,.616,0;-.067,1.116,0;-2.5,3.0981,0;-2.5,2.0981,0;-1.433,1.4821,0;-3.75,3.0311,0;-.134,2.7321,0;
Duplicates	ChEBI29071_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29071_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29071_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29071_t0.sdf