CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29568 (8705)

Formula C₈H₁₆O₅

MW 192.21

InChIKey QGQQTJFIYNGSEU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -1.043

PSA 75.99

MR 45.2636

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.67828

PM7_Total_Energy_ev -2674.13452

PM7_Electronic_Energy_ev -15364.56365

PM7_Dipole_Debye 5.39607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.444

PM7_LUMO_Energy_ev 0.677

PM7_COSMO_Area_square_ang 218.4

PM7_COSMO_Volue_cubic_ang 239.43

PM7_Electron_Affinity_ev -0.677

PM7_Ionization_Energy_ev 9.444

PM7_Energy_Gap_ev 10.121

PM7_Global_Hardness_ev 5.0605

PM7_Global_Softness_ev 0.19760893192372295

PM7_Chemical_Potential_ev -4.3835

PM7_Electronigativity_ev 4.3835

PM7_Back_Donation_Energy_ev -1.265125

PM7_Electrophilicity_ev 1.898534952079834

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R})-4,5-dihydroxy-2,3-dimethoxy-hexanal

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

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

InChI 1/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3

InChI_3D 1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1

AuxInfo 1/0/N:2,3,4,1,6,5,8,7,9,10,11,12,13/rA:29cCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;d1;s6;s8;s3s5;s4s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s8;s10;s11;/rC:;-3.9641,1.134,0;1.2321,-1.866,0;-2.366,-2.0981,0;-.5,-.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;1,0,0;-3.5981,-.2321,0;-1.7321,1,0;.366,-1.366,0;-1.866,-1.2321,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-2.616,-2.5311,0;-.75,-1.299,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;-4.0981,-.2321,0;-1.9821,1.433,0;

Duplicates ChEBI29568

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29568.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29568.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29568.sdf

Formula	C₈H₁₆O₅
MW	192.21
InChIKey	QGQQTJFIYNGSEU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-1.043
PSA	75.99
MR	45.2636
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.67828
PM7_Total_Energy_ev	-2674.13452
PM7_Electronic_Energy_ev	-15364.56365
PM7_Dipole_Debye	5.39607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.444
PM7_LUMO_Energy_ev	0.677
PM7_COSMO_Area_square_ang	218.4
PM7_COSMO_Volue_cubic_ang	239.43
PM7_Electron_Affinity_ev	-0.677
PM7_Ionization_Energy_ev	9.444
PM7_Energy_Gap_ev	10.121
PM7_Global_Hardness_ev	5.0605
PM7_Global_Softness_ev	0.19760893192372295
PM7_Chemical_Potential_ev	-4.3835
PM7_Electronigativity_ev	4.3835
PM7_Back_Donation_Energy_ev	-1.265125
PM7_Electrophilicity_ev	1.898534952079834
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-4,5-dihydroxy-2,3-dimethoxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)O)OC)OC
Canonical_SMILES	CO[C@H]([C@@H]([C@H](O)C)O)[C@H](C=O)OC
InChI	1/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3
InChI_3D	1S/C8H16O5/c1-5(10)7(11)8(13-3)6(4-9)12-2/h4-8,10-11H,1-3H3/t5-,6+,7-,8+/m1/s1
AuxInfo	1/0/N:2,3,4,1,6,5,8,7,9,10,11,12,13/rA:29cCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6s7;d1;s6;s8;s3s5;s4s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s8;s10;s11;/rC:;-3.9641,1.134,0;1.2321,-1.866,0;-2.366,-2.0981,0;-.5,-.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;1,0,0;-3.5981,-.2321,0;-1.7321,1,0;.366,-1.366,0;-1.866,-1.2321,0;-.25,.433,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-2.616,-2.5311,0;-.75,-1.299,0;-2.8481,1.067,0;-1.116,.067,0;-2.4821,-.299,0;-4.0981,-.2321,0;-1.9821,1.433,0;
Duplicates	ChEBI29568
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29568.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29568.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29568.sdf