CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16369 (5592)

Formula C₆H₈O₇

MW 192.13

InChIKey QUURPCHWPQNNGL-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.84

logP -2.1634

PSA 132.13

MR 37.0232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.74282

PM7_Total_Energy_ev -2912.42303

PM7_Electronic_Energy_ev -14229.90172

PM7_Dipole_Debye 2.73237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.64

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 198.63

PM7_COSMO_Volue_cubic_ang 204.76

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 10.64

PM7_Energy_Gap_ev 9.933

PM7_Global_Hardness_ev 4.9665

PM7_Global_Softness_ev 0.20134903855834088

PM7_Chemical_Potential_ev -5.6735

PM7_Electronigativity_ev 5.6735

PM7_Back_Donation_Energy_ev -1.241625

PM7_Electrophilicity_ev 3.240572057787174

OPENEYE_Name (2~{R},3~{S})-2,3-dihydroxy-5-oxo-hexanedioic acid

SMILES C(=O)(C(=O)O)CC(C(C(=O)O)O)O

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

InChI 1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1

AuxInfo 1/1/N:4,6,1,5,2,3,13,7,12,8,10,9,11/E:(10,11)(12,13)/F:4,6,1,5,2,3,13,7,12,10,8,11,9/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;d3;s2;s3;s5;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,4.3301,0;0,-1.7321,0;-3,3.4641,0;-.634,3.0981,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.933,2.3481,0;-.567,1.9821,0;-.25,-2.1651,0;-3.25,3.8971,0;-.634,3.5981,0;-1.866,.7321,0;

Duplicates ChEBI16369;ChEBI17305;ChEBI78709

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16369.sdf

Formula	C₆H₈O₇
MW	192.13
InChIKey	QUURPCHWPQNNGL-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.84
logP	-2.1634
PSA	132.13
MR	37.0232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.74282
PM7_Total_Energy_ev	-2912.42303
PM7_Electronic_Energy_ev	-14229.90172
PM7_Dipole_Debye	2.73237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.64
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	198.63
PM7_COSMO_Volue_cubic_ang	204.76
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	10.64
PM7_Energy_Gap_ev	9.933
PM7_Global_Hardness_ev	4.9665
PM7_Global_Softness_ev	0.20134903855834088
PM7_Chemical_Potential_ev	-5.6735
PM7_Electronigativity_ev	5.6735
PM7_Back_Donation_Energy_ev	-1.241625
PM7_Electrophilicity_ev	3.240572057787174
OPENEYE_Name	(2~{R},3~{S})-2,3-dihydroxy-5-oxo-hexanedioic acid
SMILES	C(=O)(C(=O)O)CC(C(C(=O)O)O)O
Canonical_SMILES	O[C@H]([C@H](CC(=O)C(=O)O)O)C(=O)O
InChI	1/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/t2-,4+/m0/s1
AuxInfo	1/1/N:4,6,1,5,2,3,13,7,12,8,10,9,11/E:(10,11)(12,13)/F:4,6,1,5,2,3,13,7,12,10,8,11,9/rA:21cCCCCCCOOOOOOOHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;d3;s2;s3;s5;s6;s4;s4;s5;s6;s10;s11;s12;s13;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1.5,4.3301,0;0,-1.7321,0;-3,3.4641,0;-.634,3.0981,0;-1.866,1.2321,0;-.933,.616,0;-.067,1.116,0;-1.933,2.3481,0;-.567,1.9821,0;-.25,-2.1651,0;-3.25,3.8971,0;-.634,3.5981,0;-1.866,.7321,0;
Duplicates	ChEBI16369;ChEBI17305;ChEBI78709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16369.sdf