CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35390 (11517)

Formula C₆H₉O₈

MW 209.13

InChIKey DSLZVSRJTYRBFB-ZHMDLFHANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP -3.4008

PSA 155.52

MR 39.1468

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.14823

PM7_Total_Energy_ev -3223.92466

PM7_Electronic_Energy_ev -16739.36016

PM7_Dipole_Debye 7.76762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.159

PM7_LUMO_Energy_ev 3.319

PM7_COSMO_Area_square_ang 201.54

PM7_COSMO_Volue_cubic_ang 211.57

PM7_Electron_Affinity_ev -3.319

PM7_Ionization_Energy_ev 6.159

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -1.42

PM7_Electronigativity_ev 1.42

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 0.2127453049166491

OPENEYE_Name (2~{R},3~{S},4~{R},5~{S})-2,3,4,5,6-pentahydroxy-6-oxo-hexanoate

SMILES C(=O)(C(C(C(C(C(=O)O)O)O)O)O)[O-]

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

InChI 1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/fC6H9O8/h11H/q-1

InChI_3D 1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-

AuxInfo 1/1/N:5,6,3,4,1,2,13,14,11,12,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:6,5,4,3,2,1,14,13,12,11,10,9,7,8/E:(13,14)/rA:23cCCCCCCO-OOOOOOOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;d2;s2;s3;s4;s5;s6;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;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;-.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 ChEBI35390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35390.sdf

Formula	C₆H₉O₈
MW	209.13
InChIKey	DSLZVSRJTYRBFB-ZHMDLFHANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	-3.4008
PSA	155.52
MR	39.1468
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.14823
PM7_Total_Energy_ev	-3223.92466
PM7_Electronic_Energy_ev	-16739.36016
PM7_Dipole_Debye	7.76762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.159
PM7_LUMO_Energy_ev	3.319
PM7_COSMO_Area_square_ang	201.54
PM7_COSMO_Volue_cubic_ang	211.57
PM7_Electron_Affinity_ev	-3.319
PM7_Ionization_Energy_ev	6.159
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-1.42
PM7_Electronigativity_ev	1.42
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	0.2127453049166491
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{S})-2,3,4,5,6-pentahydroxy-6-oxo-hexanoate
SMILES	C(=O)(C(C(C(C(C(=O)O)O)O)O)O)[O-]
Canonical_SMILES	O[C@H]([C@H](C(=O)O)O)[C@H]([C@@H](C(=O)O)O)O
InChI	1/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-1/fC6H9O8/h11H/q-1
InChI_3D	1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
AuxInfo	1/1/N:5,6,3,4,1,2,13,14,11,12,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)/gE:(1,2)/F:6,5,4,3,2,1,14,13,12,11,10,9,7,8/E:(13,14)/rA:23cCCCCCCO-OOOOOOOHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;d2;s2;s3;s4;s5;s6;s3;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;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;-.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	ChEBI35390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35390.sdf