CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4249_s0 (1671)

Formula C₆H₁₂O₆

MW 180.16

InChIKey LKDRXBCSQODPBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP -3.2198

PSA 110.38

MR 35.774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.91298

PM7_Total_Energy_ev -2670.7995

PM7_Electronic_Energy_ev -14257.42671

PM7_Dipole_Debye 3.24968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.535

PM7_LUMO_Energy_ev 1.455

PM7_COSMO_Area_square_ang 186.04

PM7_COSMO_Volue_cubic_ang 196.41

PM7_Electron_Affinity_ev -1.455

PM7_Ionization_Energy_ev 10.535

PM7_Energy_Gap_ev 11.99

PM7_Global_Hardness_ev 5.995

PM7_Global_Softness_ev 0.16680567139282734

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.49875

PM7_Electrophilicity_ev 1.7190658882402001

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

SMILES C1C(C(C(C(O1)(CO)O)O)O)O

Canonical_SMILES OC[C@]1(O)OC[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2

InChI_3D 1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1

AuxInfo 1/0/N:1,6,2,3,4,5,12,8,9,10,11,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s6;s6;s8;s9;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates ChEBI4249_s0;ChEBI10295;ChEBI37714_s0;ChEBI37715_s0;ChEBI37719;ChEBI37728;ChEBI37729;ChEBI41005;ChEBI48645;ChEBI48649_s0;ChEBI48677;ChEBI48678;ChEBI49091;ChEBI49092;ChEBI187912_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4249_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4249_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4249_s0.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	LKDRXBCSQODPBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	-3.2198
PSA	110.38
MR	35.774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.91298
PM7_Total_Energy_ev	-2670.7995
PM7_Electronic_Energy_ev	-14257.42671
PM7_Dipole_Debye	3.24968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.535
PM7_LUMO_Energy_ev	1.455
PM7_COSMO_Area_square_ang	186.04
PM7_COSMO_Volue_cubic_ang	196.41
PM7_Electron_Affinity_ev	-1.455
PM7_Ionization_Energy_ev	10.535
PM7_Energy_Gap_ev	11.99
PM7_Global_Hardness_ev	5.995
PM7_Global_Softness_ev	0.16680567139282734
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.49875
PM7_Electrophilicity_ev	1.7190658882402001
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES	C1C(C(C(C(O1)(CO)O)O)O)O
Canonical_SMILES	OC[C@]1(O)OC[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2
InChI_3D	1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6+/m1/s1
AuxInfo	1/0/N:1,6,2,3,4,5,12,8,9,10,11,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1s5;s2;s3;s4;s5;s6;s1;s1;s2;s3;s4;s6;s6;s8;s9;s10;s11;s12;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;1.8182,4.0831,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	ChEBI4249_s0;ChEBI10295;ChEBI37714_s0;ChEBI37715_s0;ChEBI37719;ChEBI37728;ChEBI37729;ChEBI41005;ChEBI48645;ChEBI48649_s0;ChEBI48677;ChEBI48678;ChEBI49091;ChEBI49092;ChEBI187912_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4249_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4249_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4249_s0.sdf