CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17742_s0 (6598)

Formula C₅H₄O₆

MW 160.08

InChIKey WXSKVKPSMAHCSG-MMBIYUCANA-L

Entry_Date 2023-11-01

Net_Charge -2

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 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.34

logP -1.5243

PSA 111.9

MR 31.0544

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.41804

PM7_Total_Energy_ev -2441.32245

PM7_Electronic_Energy_ev -10141.90558

PM7_Dipole_Debye 3.49942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.914

PM7_LUMO_Energy_ev 7.01

PM7_COSMO_Area_square_ang 170.85

PM7_COSMO_Volue_cubic_ang 165.91

PM7_Electron_Affinity_ev -7.01

PM7_Ionization_Energy_ev 1.914

PM7_Energy_Gap_ev 8.924

PM7_Global_Hardness_ev 4.462

PM7_Global_Softness_ev 0.22411474675033619

PM7_Chemical_Potential_ev 2.548

PM7_Electronigativity_ev -2.548

PM7_Back_Donation_Energy_ev -1.1155

PM7_Electrophilicity_ev 0.7275105333930972

OPENEYE_Name (2~{S})-2-hydroxy-4-oxo-pentanedioate

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)/p-2/fC5H4O6/q-2

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-/m0/s1

AuxInfo 1/1/N:4,5,1,3,2,11,8,7,10,6,9/E:(8,9)(10,11)/F:m/E:m/rA:15cCCCCCO-O-OOOOHHHH/rB:s1;;s1;s3s4;s2;s3;d1;d2;d3;s5;s4;s4;s5;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-2.5,2.5981,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-.134,2.2321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.134,2.7321,0;

Duplicates ChEBI17742_s0;ChEBI36148_m1_s0;ChEBI62213;ChEBI71685

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17742_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17742_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17742_s0.sdf

Formula	C₅H₄O₆
MW	160.08
InChIKey	WXSKVKPSMAHCSG-MMBIYUCANA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.34
logP	-1.5243
PSA	111.9
MR	31.0544
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.41804
PM7_Total_Energy_ev	-2441.32245
PM7_Electronic_Energy_ev	-10141.90558
PM7_Dipole_Debye	3.49942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.914
PM7_LUMO_Energy_ev	7.01
PM7_COSMO_Area_square_ang	170.85
PM7_COSMO_Volue_cubic_ang	165.91
PM7_Electron_Affinity_ev	-7.01
PM7_Ionization_Energy_ev	1.914
PM7_Energy_Gap_ev	8.924
PM7_Global_Hardness_ev	4.462
PM7_Global_Softness_ev	0.22411474675033619
PM7_Chemical_Potential_ev	2.548
PM7_Electronigativity_ev	-2.548
PM7_Back_Donation_Energy_ev	-1.1155
PM7_Electrophilicity_ev	0.7275105333930972
OPENEYE_Name	(2~{S})-2-hydroxy-4-oxo-pentanedioate
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)/p-2/fC5H4O6/q-2
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-/m0/s1
AuxInfo	1/1/N:4,5,1,3,2,11,8,7,10,6,9/E:(8,9)(10,11)/F:m/E:m/rA:15cCCCCCO-O-OOOOHHHH/rB:s1;;s1;s3s4;s2;s3;d1;d2;d3;s5;s4;s4;s5;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;0,-1.7321,0;-2.5,2.5981,0;1,0,0;-1.5,-.866,0;-1,3.4641,0;-.134,2.2321,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.134,2.7321,0;
Duplicates	ChEBI17742_s0;ChEBI36148_m1_s0;ChEBI62213;ChEBI71685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17742_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17742_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17742_s0.sdf