CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28378 (8188)

Formula C₆H₁₀O₇

MW 194.14

InChIKey IAJILQKETJEXLJ-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP -3.2865

PSA 135.29

MR 37.575

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.17274

PM7_Total_Energy_ev -2939.01385

PM7_Electronic_Energy_ev -15011.41642

PM7_Dipole_Debye 1.62768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 195.4

PM7_COSMO_Volue_cubic_ang 209.6

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 10.485

PM7_Global_Hardness_ev 5.2425

PM7_Global_Softness_ev 0.19074868860276586

PM7_Chemical_Potential_ev -5.6195

PM7_Electronigativity_ev 5.6195

PM7_Back_Donation_Energy_ev -1.310625

PM7_Electrophilicity_ev 3.011805460181211

OPENEYE_Name (2~{R},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid

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

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

InChI 1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/f/h12H

InChI_3D 1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m1/s1

AuxInfo 1/1/N:1,3,5,6,4,2,7,10,12,13,11,8,9/E:(12,13)/F:1,3,5,6,4,2,7,10,12,13,11,9,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s2;s3;s4;s5;s6;s1;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.25,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI28378;ChEBI28481;ChEBI47953;ChEBI47962

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28378.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28378.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28378.sdf

Formula	C₆H₁₀O₇
MW	194.14
InChIKey	IAJILQKETJEXLJ-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	-3.2865
PSA	135.29
MR	37.575
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.17274
PM7_Total_Energy_ev	-2939.01385
PM7_Electronic_Energy_ev	-15011.41642
PM7_Dipole_Debye	1.62768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	195.4
PM7_COSMO_Volue_cubic_ang	209.6
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	10.485
PM7_Global_Hardness_ev	5.2425
PM7_Global_Softness_ev	0.19074868860276586
PM7_Chemical_Potential_ev	-5.6195
PM7_Electronigativity_ev	5.6195
PM7_Back_Donation_Energy_ev	-1.310625
PM7_Electrophilicity_ev	3.011805460181211
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid
SMILES	C(=O)C(C(C(C(C(=O)O)O)O)O)O
Canonical_SMILES	O=C[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O
InChI	1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/f/h12H
InChI_3D	1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m1/s1
AuxInfo	1/1/N:1,3,5,6,4,2,7,10,12,13,11,8,9/E:(12,13)/F:1,3,5,6,4,2,7,10,12,13,11,9,8/rA:23cCCCCCCOOOOOOOHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;d2;s2;s3;s4;s5;s6;s1;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5,-4.3301,0;-2,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-.25,.433,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.25,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI28378;ChEBI28481;ChEBI47953;ChEBI47962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28378.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28378.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28378.sdf