CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20741 (7269)

Formula C₇H₁₄O₆

MW 194.18

InChIKey GFHNQKKLOLZRQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -2.7247

PSA 107.22

MR 41.6952

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.13172

PM7_Total_Energy_ev -2820.03956

PM7_Electronic_Energy_ev -15249.12003

PM7_Dipole_Debye 5.31502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.356

PM7_LUMO_Energy_ev 0.13

PM7_COSMO_Area_square_ang 217.28

PM7_COSMO_Volue_cubic_ang 229.75

PM7_Electron_Affinity_ev -0.13

PM7_Ionization_Energy_ev 10.356

PM7_Energy_Gap_ev 10.486

PM7_Global_Hardness_ev 5.243

PM7_Global_Softness_ev 0.1907304978065993

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.31075

PM7_Electrophilicity_ev 2.493111672706466

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-methoxy-hexanal

SMILES C(=O)C(C(C(C(COC)O)O)O)O

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

InChI 1/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3

InChI_3D 1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1

AuxInfo 1/0/N:2,1,3,4,5,6,7,8,9,10,11,12,13/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;d1;s4;s5;s6;s7;s2s3;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;s9;s10;s11;s12;/rC:;-3.5,-6.0622,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-3,-5.1962,0;-.25,.433,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates ChEBI20741

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20741.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20741.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20741.sdf

Formula	C₇H₁₄O₆
MW	194.18
InChIKey	GFHNQKKLOLZRQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-2.7247
PSA	107.22
MR	41.6952
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.13172
PM7_Total_Energy_ev	-2820.03956
PM7_Electronic_Energy_ev	-15249.12003
PM7_Dipole_Debye	5.31502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.356
PM7_LUMO_Energy_ev	0.13
PM7_COSMO_Area_square_ang	217.28
PM7_COSMO_Volue_cubic_ang	229.75
PM7_Electron_Affinity_ev	-0.13
PM7_Ionization_Energy_ev	10.356
PM7_Energy_Gap_ev	10.486
PM7_Global_Hardness_ev	5.243
PM7_Global_Softness_ev	0.1907304978065993
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.31075
PM7_Electrophilicity_ev	2.493111672706466
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-methoxy-hexanal
SMILES	C(=O)C(C(C(C(COC)O)O)O)O
Canonical_SMILES	COC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
InChI	1/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3
InChI_3D	1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3/t4-,5+,6+,7+/m0/s1
AuxInfo	1/0/N:2,1,3,4,5,6,7,8,9,10,11,12,13/rA:27cCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5s6;d1;s4;s5;s6;s7;s2s3;s1;s2;s2;s2;s3;s3;s4;s5;s6;s7;s9;s10;s11;s12;/rC:;-3.5,-6.0622,0;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-3,-5.1962,0;-.25,.433,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	ChEBI20741
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20741.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20741.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20741.sdf