CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15623_t0 (5033)

Formula C₆H₈O₆

MW 176.13

InChIKey IBGYNIRCYXIAON-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 1

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 -2.69

logP -2.0475

PSA 111.9

MR 35.4514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.35304

PM7_Total_Energy_ev -2616.51361

PM7_Electronic_Energy_ev -12234.65364

PM7_Dipole_Debye 2.06308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.927

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 188.9

PM7_COSMO_Volue_cubic_ang 190.15

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 10.927

PM7_Energy_Gap_ev 9.569

PM7_Global_Hardness_ev 4.7845

PM7_Global_Softness_ev 0.20900825582610513

PM7_Chemical_Potential_ev -6.1425

PM7_Electronigativity_ev 6.1425

PM7_Back_Donation_Energy_ev -1.196125

PM7_Electrophilicity_ev 3.9429727505486465

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

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)/f/h11H

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:4,5,6,1,3,2,11,12,7,9,8,10/E:(11,12)/F:4,5,6,1,3,2,11,12,7,9,10,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:s1;;s1;s3;s3s4;d1;d2;d3;s2;s5;s6;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-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;-.25,-2.1651,0;-3.75,3.0311,0;-.134,2.7321,0;

Duplicates ChEBI15623_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t0.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	IBGYNIRCYXIAON-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	1
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	-2.69
logP	-2.0475
PSA	111.9
MR	35.4514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.35304
PM7_Total_Energy_ev	-2616.51361
PM7_Electronic_Energy_ev	-12234.65364
PM7_Dipole_Debye	2.06308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.927
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	188.9
PM7_COSMO_Volue_cubic_ang	190.15
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	10.927
PM7_Energy_Gap_ev	9.569
PM7_Global_Hardness_ev	4.7845
PM7_Global_Softness_ev	0.20900825582610513
PM7_Chemical_Potential_ev	-6.1425
PM7_Electronigativity_ev	6.1425
PM7_Back_Donation_Energy_ev	-1.196125
PM7_Electrophilicity_ev	3.9429727505486465
OPENEYE_Name	(4~{S})-4,6-dihydroxy-2,5-dioxo-hexanoic acid
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)/f/h11H
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:4,5,6,1,3,2,11,12,7,9,8,10/E:(11,12)/F:4,5,6,1,3,2,11,12,7,9,10,8/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:s1;;s1;s3;s3s4;d1;d2;d3;s2;s5;s6;s4;s4;s5;s5;s6;s10;s11;s12;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-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;-.25,-2.1651,0;-3.75,3.0311,0;-.134,2.7321,0;
Duplicates	ChEBI15623_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15623_t0.sdf