CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31012 (9050)

Formula C₈H₁₆O₅

MW 192.21

InChIKey VXFVJCLMUVIKKX-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 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -1.307

PSA 86.99

MR 45.3784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.16967

PM7_Total_Energy_ev -2674.81545

PM7_Electronic_Energy_ev -15424.30737

PM7_Dipole_Debye 3.71995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev 0.176

PM7_COSMO_Area_square_ang 215.62

PM7_COSMO_Volue_cubic_ang 238.8

PM7_Electron_Affinity_ev -0.176

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 10.033

PM7_Global_Hardness_ev 5.0165

PM7_Global_Softness_ev 0.1993421708362404

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.254125

PM7_Electrophilicity_ev 2.3353374115419117

OPENEYE_Name (2~{R},3~{S},4~{R})-2,3,5-trihydroxy-4-methoxy-5-methyl-hexanal

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

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

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

InChI_3D 1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,9,10,11,12,13/E:(1,2)/rA:29cCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s7;d1;s5;s6;s8;s4s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;2.5981,-1.5,0;2.9641,-2.866,0;.2321,-3.5981,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-1.366,-.366,0;-.134,-2.2321,0;1.5981,-3.2321,0;.7321,-2.7321,0;-.25,.433,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.201,-3.3481,0;.6651,-3.8481,0;-.0179,-4.0311,0;-.75,-1.299,0;.616,-.933,0;1.4821,-1.433,0;-1.366,.134,0;-.634,-2.2321,0;1.8481,-3.6651,0;

Duplicates ChEBI31012

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31012.sdf

Formula	C₈H₁₆O₅
MW	192.21
InChIKey	VXFVJCLMUVIKKX-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	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-1.307
PSA	86.99
MR	45.3784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.16967
PM7_Total_Energy_ev	-2674.81545
PM7_Electronic_Energy_ev	-15424.30737
PM7_Dipole_Debye	3.71995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	0.176
PM7_COSMO_Area_square_ang	215.62
PM7_COSMO_Volue_cubic_ang	238.8
PM7_Electron_Affinity_ev	-0.176
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	10.033
PM7_Global_Hardness_ev	5.0165
PM7_Global_Softness_ev	0.1993421708362404
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.254125
PM7_Electrophilicity_ev	2.3353374115419117
OPENEYE_Name	(2~{R},3~{S},4~{R})-2,3,5-trihydroxy-4-methoxy-5-methyl-hexanal
SMILES	C(=O)C(C(C(C(C)(C)O)OC)O)O
Canonical_SMILES	CO[C@@H](C(O)(C)C)[C@H]([C@H](C=O)O)O
InChI	1/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3
InChI_3D	1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,9,10,11,12,13/E:(1,2)/rA:29cCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s7;d1;s5;s6;s8;s4s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;s12;/rC:;2.5981,-1.5,0;2.9641,-2.866,0;.2321,-3.5981,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;2.0981,-2.366,0;1,0,0;-1.366,-.366,0;-.134,-2.2321,0;1.5981,-3.2321,0;.7321,-2.7321,0;-.25,.433,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-.201,-3.3481,0;.6651,-3.8481,0;-.0179,-4.0311,0;-.75,-1.299,0;.616,-.933,0;1.4821,-1.433,0;-1.366,.134,0;-.634,-2.2321,0;1.8481,-3.6651,0;
Duplicates	ChEBI31012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31012.sdf