CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46646 (13655)

Formula C₅H₈O₆

MW 164.11

InChIKey VQUZNVATTCZTQO-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -2.6474

PSA 115.06

MR 31.6062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.7731

PM7_Total_Energy_ev -2493.68615

PM7_Electronic_Energy_ev -11489.26852

PM7_Dipole_Debye 4.20585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.72

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 172.9

PM7_COSMO_Volue_cubic_ang 174.11

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 10.72

PM7_Energy_Gap_ev 10.597

PM7_Global_Hardness_ev 5.2985

PM7_Global_Softness_ev 0.18873266018684534

PM7_Chemical_Potential_ev -5.4215

PM7_Electronigativity_ev 5.4215

PM7_Back_Donation_Energy_ev -1.324625

PM7_Electrophilicity_ev 2.7736776682079833

OPENEYE_Name (2~{S},3~{R},4~{R})-2,3,4-trihydroxy-5-oxo-pentanoic acid

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

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

InChI 1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/f/h10H

InChI_3D 1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1

AuxInfo 1/1/N:1,3,5,4,2,6,9,11,10,7,8/E:(10,11)/F:1,3,5,4,2,6,9,11,10,8,7/rA:19cCCCCCOOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s2;s3;s4;s5;s1;s3;s4;s5;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-3,-3.4641,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3.25,-3.8971,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;

Duplicates ChEBI46646;ChEBI149999;ChEBI150001

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46646.sdf

Formula	C₅H₈O₆
MW	164.11
InChIKey	VQUZNVATTCZTQO-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-2.6474
PSA	115.06
MR	31.6062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.7731
PM7_Total_Energy_ev	-2493.68615
PM7_Electronic_Energy_ev	-11489.26852
PM7_Dipole_Debye	4.20585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.72
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	172.9
PM7_COSMO_Volue_cubic_ang	174.11
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	10.72
PM7_Energy_Gap_ev	10.597
PM7_Global_Hardness_ev	5.2985
PM7_Global_Softness_ev	0.18873266018684534
PM7_Chemical_Potential_ev	-5.4215
PM7_Electronigativity_ev	5.4215
PM7_Back_Donation_Energy_ev	-1.324625
PM7_Electrophilicity_ev	2.7736776682079833
OPENEYE_Name	(2~{S},3~{R},4~{R})-2,3,4-trihydroxy-5-oxo-pentanoic acid
SMILES	C(=O)C(C(C(C(=O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H](C(=O)O)O)O)O
InChI	1/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/f/h10H
InChI_3D	1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4-/m0/s1
AuxInfo	1/1/N:1,3,5,4,2,6,9,11,10,7,8/E:(10,11)/F:1,3,5,4,2,6,9,11,10,8,7/rA:19cCCCCCOOOOOOHHHHHHHH/rB:;s1;s2;s3s4;d1;d2;s2;s3;s4;s5;s1;s3;s4;s5;s8;s9;s10;s11;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.5,-4.3301,0;-3,-3.4641,0;.366,-1.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-.933,-.616,0;-1.933,-2.3481,0;-.567,-1.9821,0;-3.25,-3.8971,0;.799,-1.116,0;-.634,-3.5981,0;-1.866,-.7321,0;
Duplicates	ChEBI46646;ChEBI149999;ChEBI150001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46646.sdf