CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32817 (10402)

Formula C₈H₁₄O₈

MW 238.19

InChIKey KYQCXUMVJGMDNG-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.61

logP -3.5339

PSA 155.52

MR 48.3508

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.91254

PM7_Total_Energy_ev -3534.25523

PM7_Electronic_Energy_ev -20257.5306

PM7_Dipole_Debye 2.52108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.526

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 242.94

PM7_COSMO_Volue_cubic_ang 259.89

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 10.526

PM7_Energy_Gap_ev 9.253

PM7_Global_Hardness_ev 4.6265

PM7_Global_Softness_ev 0.21614611477358694

PM7_Chemical_Potential_ev -5.8995

PM7_Electronigativity_ev 5.8995

PM7_Back_Donation_Energy_ev -1.156625

PM7_Electrophilicity_ev 3.761385523613963

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

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)/f/h15H

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:3,4,5,1,6,7,8,2,12,13,9,14,15,16,10,11/E:(15,16)/F:3,4,5,1,6,7,8,2,12,13,9,14,15,16,11,10/rA:30cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6s7;d1;d2;s2;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s6;s7;s8;s11;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;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-4,6.0622,0;-1.866,.7321,0;-1.634,5.3301,0;-.201,2.8481,0;-3.299,3.2141,0;

Duplicates ChEBI32817

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32817.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32817.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32817.sdf

Formula	C₈H₁₄O₈
MW	238.19
InChIKey	KYQCXUMVJGMDNG-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.61
logP	-3.5339
PSA	155.52
MR	48.3508
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.91254
PM7_Total_Energy_ev	-3534.25523
PM7_Electronic_Energy_ev	-20257.5306
PM7_Dipole_Debye	2.52108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.526
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	242.94
PM7_COSMO_Volue_cubic_ang	259.89
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	10.526
PM7_Energy_Gap_ev	9.253
PM7_Global_Hardness_ev	4.6265
PM7_Global_Softness_ev	0.21614611477358694
PM7_Chemical_Potential_ev	-5.8995
PM7_Electronigativity_ev	5.8995
PM7_Back_Donation_Energy_ev	-1.156625
PM7_Electrophilicity_ev	3.761385523613963
OPENEYE_Name	(4~{R},5~{R},6~{R},7~{R})-4,5,6,7,8-pentahydroxy-2-oxo-octanoic acid
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)/f/h15H
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:3,4,5,1,6,7,8,2,12,13,9,14,15,16,10,11/E:(15,16)/F:3,4,5,1,6,7,8,2,12,13,9,14,15,16,11,10/rA:30cCCCCCCCCOOOOOOOOHHHHHHHHHHHHHH/rB:s1;s1;;s3;s4;s5;s6s7;d1;d2;s2;s4;s5;s6;s7;s8;s3;s3;s4;s4;s5;s6;s7;s8;s11;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;1,0,0;-1.5,-.866,0;0,-1.7321,0;-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;-.25,-2.1651,0;-4,6.0622,0;-1.866,.7321,0;-1.634,5.3301,0;-.201,2.8481,0;-3.299,3.2141,0;
Duplicates	ChEBI32817
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32817.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32817.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32817.sdf