CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4083 (1653)

Formula C₅H₆O₆

MW 162.1

InChIKey WXSKVKPSMAHCSG-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.54

logP -1.5243

PSA 111.9

MR 31.0544

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.68209

PM7_Total_Energy_ev -2467.16937

PM7_Electronic_Energy_ev -10800.56457

PM7_Dipole_Debye 1.28198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.894

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 172.41

PM7_COSMO_Volue_cubic_ang 169.77

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 10.894

PM7_Energy_Gap_ev 9.81

PM7_Global_Hardness_ev 4.905

PM7_Global_Softness_ev 0.2038735983690112

PM7_Chemical_Potential_ev -5.989

PM7_Electronigativity_ev 5.989

PM7_Back_Donation_Energy_ev -1.22625

PM7_Electrophilicity_ev 3.6562814475025482

OPENEYE_Name (2~{R})-2-hydroxy-4-oxo-pentanedioic acid

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

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

InChI 1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1

AuxInfo 1/1/N:4,5,1,3,2,11,6,8,10,7,9/E:(8,9)(10,11)/F:4,5,1,3,2,11,6,10,8,9,7/rA:17cCCCCCOOOOOOHHHHHH/rB:s1;;s1;s3s4;d1;d2;d3;s2;s3;s5;s4;s4;s5;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;-.134,2.2321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.75,3.0311,0;-.134,2.7321,0;

Duplicates ChEBI4083;ChEBI30923_s0;ChEBI71689

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4083.sdf

Formula	C₅H₆O₆
MW	162.1
InChIKey	WXSKVKPSMAHCSG-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.54
logP	-1.5243
PSA	111.9
MR	31.0544
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.68209
PM7_Total_Energy_ev	-2467.16937
PM7_Electronic_Energy_ev	-10800.56457
PM7_Dipole_Debye	1.28198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.894
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	172.41
PM7_COSMO_Volue_cubic_ang	169.77
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	10.894
PM7_Energy_Gap_ev	9.81
PM7_Global_Hardness_ev	4.905
PM7_Global_Softness_ev	0.2038735983690112
PM7_Chemical_Potential_ev	-5.989
PM7_Electronigativity_ev	5.989
PM7_Back_Donation_Energy_ev	-1.22625
PM7_Electrophilicity_ev	3.6562814475025482
OPENEYE_Name	(2~{R})-2-hydroxy-4-oxo-pentanedioic acid
SMILES	C(=O)(C(=O)O)CC(C(=O)O)O
Canonical_SMILES	O[C@@H](C(=O)O)CC(=O)C(=O)O
InChI	1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1
AuxInfo	1/1/N:4,5,1,3,2,11,6,8,10,7,9/E:(8,9)(10,11)/F:4,5,1,3,2,11,6,10,8,9,7/rA:17cCCCCCOOOOOOHHHHHH/rB:s1;;s1;s3s4;d1;d2;d3;s2;s3;s5;s4;s4;s5;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;0,-1.7321,0;-2.5,2.5981,0;-.134,2.2321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.25,-2.1651,0;-2.75,3.0311,0;-.134,2.7321,0;
Duplicates	ChEBI4083;ChEBI30923_s0;ChEBI71689
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4083.sdf