CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17801_s0 (6638)

Formula C₆H₈O₆

MW 176.13

InChIKey YRWAMSXHYBBHFL-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

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 -2.15

logP -1.1342

PSA 111.9

MR 35.8994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.66052

PM7_Total_Energy_ev -2617.2756

PM7_Electronic_Energy_ev -12795.08821

PM7_Dipole_Debye 2.90654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.597

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 183.53

PM7_COSMO_Volue_cubic_ang 194.64

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 10.597

PM7_Energy_Gap_ev 9.898

PM7_Global_Hardness_ev 4.949

PM7_Global_Softness_ev 0.2020610224287735

PM7_Chemical_Potential_ev -5.648

PM7_Electronigativity_ev 5.648

PM7_Back_Donation_Energy_ev -1.23725

PM7_Electrophilicity_ev 3.2228636088098606

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

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

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

InChI 1/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:4,5,1,2,3,6,7,10,8,11,9,12/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:s1;;;s1;s3s4s5;d1;d2;d3;s2;s3;s6;s4;s4;s4;s5;s5;s10;s11;s12;/rC:;-.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-.134,3.2321,0;0,-1.7321,0;.7321,1.7321,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;1.1651,1.9821,0;-2.299,1.4821,0;

Duplicates ChEBI17801_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17801_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17801_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17801_s0.sdf

Formula	C₆H₈O₆
MW	176.13
InChIKey	YRWAMSXHYBBHFL-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
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	-2.15
logP	-1.1342
PSA	111.9
MR	35.8994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.66052
PM7_Total_Energy_ev	-2617.2756
PM7_Electronic_Energy_ev	-12795.08821
PM7_Dipole_Debye	2.90654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.597
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	183.53
PM7_COSMO_Volue_cubic_ang	194.64
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	10.597
PM7_Energy_Gap_ev	9.898
PM7_Global_Hardness_ev	4.949
PM7_Global_Softness_ev	0.2020610224287735
PM7_Chemical_Potential_ev	-5.648
PM7_Electronigativity_ev	5.648
PM7_Back_Donation_Energy_ev	-1.23725
PM7_Electrophilicity_ev	3.2228636088098606
OPENEYE_Name	(2~{R})-2-hydroxy-2-methyl-4-oxo-pentanedioic acid
SMILES	C(=O)(C(=O)O)CC(C(=O)O)(C)O
Canonical_SMILES	O=C(C(=O)O)C[C@](C(=O)O)(O)C
InChI	1/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,10,9,11,12/E:(8,9)(10,11)/F:4,5,1,2,3,6,7,10,8,11,9,12/rA:20cCCCCCCOOOOOOHHHHHHHH/rB:s1;;;s1;s3s4s5;d1;d2;d3;s2;s3;s6;s4;s4;s4;s5;s5;s10;s11;s12;/rC:;-.5,-.866,0;-.134,2.2321,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-.134,3.2321,0;0,-1.7321,0;.7321,1.7321,0;-1.866,1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-.25,-2.1651,0;1.1651,1.9821,0;-2.299,1.4821,0;
Duplicates	ChEBI17801_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17801_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17801_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17801_s0.sdf