CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16064 (5374)

Formula C₈H₁₃O₈

MW 237.19

InChIKey KYQCXUMVJGMDNG-VTBXQNJBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP -3.5339

PSA 155.52

MR 48.3508

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.50639

PM7_Total_Energy_ev -3522.96438

PM7_Electronic_Energy_ev -20548.2514

PM7_Dipole_Debye 10.3075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.619

PM7_LUMO_Energy_ev 3.697

PM7_COSMO_Area_square_ang 233.43

PM7_COSMO_Volue_cubic_ang 256.08

PM7_Electron_Affinity_ev -3.697

PM7_Ionization_Energy_ev 5.619

PM7_Energy_Gap_ev 9.316

PM7_Global_Hardness_ev 4.658

PM7_Global_Softness_ev 0.21468441391155002

PM7_Chemical_Potential_ev -0.961

PM7_Electronigativity_ev 0.961

PM7_Back_Donation_Energy_ev -1.1645

PM7_Electrophilicity_ev 0.09913278231000429

OPENEYE_Name (4~{R},5~{R},6~{R},7~{R})-4,5,6,7,8-pentahydroxy-2-oxo-octanoate

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

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

InChI 1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/fC8H13O8/q-1

InChI_3D 1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:3,4,5,1,6,7,8,2,12,13,10,14,15,16,9,11/E:(15,16)/F:m/E:m/rA:29cCCCCCCCCO-OOOOOOOHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6s7;s2;d1;d2;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-3.5,6.0622,0;-1.866,1.2321,0;-1.634,4.8301,0;-.634,3.0981,0;-2.866,2.9641,0;-.933,.616,0;-.067,1.116,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,1.9821,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.567,3.7141,0;-4,6.0622,0;-1.866,.7321,0;-1.634,5.3301,0;-.201,2.8481,0;-3.299,3.2141,0;

Duplicates ChEBI16064

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16064.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16064.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16064.sdf

Formula	C₈H₁₃O₈
MW	237.19
InChIKey	KYQCXUMVJGMDNG-VTBXQNJBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	-3.5339
PSA	155.52
MR	48.3508
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.50639
PM7_Total_Energy_ev	-3522.96438
PM7_Electronic_Energy_ev	-20548.2514
PM7_Dipole_Debye	10.3075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.619
PM7_LUMO_Energy_ev	3.697
PM7_COSMO_Area_square_ang	233.43
PM7_COSMO_Volue_cubic_ang	256.08
PM7_Electron_Affinity_ev	-3.697
PM7_Ionization_Energy_ev	5.619
PM7_Energy_Gap_ev	9.316
PM7_Global_Hardness_ev	4.658
PM7_Global_Softness_ev	0.21468441391155002
PM7_Chemical_Potential_ev	-0.961
PM7_Electronigativity_ev	0.961
PM7_Back_Donation_Energy_ev	-1.1645
PM7_Electrophilicity_ev	0.09913278231000429
OPENEYE_Name	(4~{R},5~{R},6~{R},7~{R})-4,5,6,7,8-pentahydroxy-2-oxo-octanoate
SMILES	C(=O)(C(=O)[O-])CC(C(C(C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@@H](CC(=O)C(=O)O)O)O)O)O
InChI	1/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/fC8H13O8/q-1
InChI_3D	1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:3,4,5,1,6,7,8,2,12,13,10,14,15,16,9,11/E:(15,16)/F:m/E:m/rA:29cCCCCCCCCO-OOOOOOOHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6s7;s2;d1;d2;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;/rC:;-.5,-.866,0;-.5,.866,0;-3,5.1962,0;-1,1.7321,0;-2.5,4.3301,0;-1.5,2.5981,0;-2,3.4641,0;0,-1.7321,0;1,0,0;-1.5,-.866,0;-3.5,6.0622,0;-1.866,1.2321,0;-1.634,4.8301,0;-.634,3.0981,0;-2.866,2.9641,0;-.933,.616,0;-.067,1.116,0;-3.433,4.9462,0;-2.567,5.4462,0;-.567,1.9821,0;-2.933,4.0801,0;-1.933,2.3481,0;-1.567,3.7141,0;-4,6.0622,0;-1.866,.7321,0;-1.634,5.3301,0;-.201,2.8481,0;-3.299,3.2141,0;
Duplicates	ChEBI16064
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16064.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16064.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16064.sdf