CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10368 (4724)

Formula C₇H₁₄O₅

MW 178.18

InChIKey MPQBLCRFUYGBHE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

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 -1.36

logP -1.6971

PSA 86.99

MR 40.5334

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.91098

PM7_Total_Energy_ev -2524.73863

PM7_Electronic_Energy_ev -13677.62738

PM7_Dipole_Debye 4.00685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 201.46

PM7_COSMO_Volue_cubic_ang 216.07

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 10.28

PM7_Global_Hardness_ev 5.14

PM7_Global_Softness_ev 0.19455252918287938

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.285

PM7_Electrophilicity_ev 2.5510351167315175

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

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

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

InChI 1/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3

InChI_3D 1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1

AuxInfo 1/0/N:2,3,1,5,4,7,6,8,10,9,11,12/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;d1;s4;s5;s7;s3s6;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s7;s9;s10;s11;/rC:;-2.5,-4.3301,0;-2.7321,-.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.366,-.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.067,-1.116,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.366,.134,0;-3.299,-3.2141,0;-.634,-3.5981,0;

Duplicates ChEBI10368

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10368.sdf

Formula	C₇H₁₄O₅
MW	178.18
InChIKey	MPQBLCRFUYGBHE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
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	-1.36
logP	-1.6971
PSA	86.99
MR	40.5334
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.91098
PM7_Total_Energy_ev	-2524.73863
PM7_Electronic_Energy_ev	-13677.62738
PM7_Dipole_Debye	4.00685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	201.46
PM7_COSMO_Volue_cubic_ang	216.07
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	10.28
PM7_Global_Hardness_ev	5.14
PM7_Global_Softness_ev	0.19455252918287938
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.285
PM7_Electrophilicity_ev	2.5510351167315175
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-2,4,5-trihydroxy-3-methoxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)O)OC)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@H]([C@H](O)C)O)OC)O
InChI	1/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3
InChI_3D	1S/C7H14O5/c1-4(9)6(11)7(12-2)5(10)3-8/h3-7,9-11H,1-2H3/t4-,5+,6+,7-/m1/s1
AuxInfo	1/0/N:2,3,1,5,4,7,6,8,10,9,11,12/rA:26cCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5s6;d1;s4;s5;s7;s3s6;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s7;s9;s10;s11;/rC:;-2.5,-4.3301,0;-2.7321,-.7321,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-1.366,-.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-1.866,-1.2321,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-3.1651,-.4821,0;-.067,-1.116,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.366,.134,0;-3.299,-3.2141,0;-.634,-3.5981,0;
Duplicates	ChEBI10368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10368.sdf