CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4093_s0 (1654)

Formula C₆H₁₂O₆

MW 180.16

InChIKey WQZGKKKJIJFFOK-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 5

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 -2.7

logP -3.2214

PSA 110.38

MR 35.736

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.09122

PM7_Total_Energy_ev -2670.95329

PM7_Electronic_Energy_ev -14310.84055

PM7_Dipole_Debye 1.89881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.512

PM7_LUMO_Energy_ev 1.13

PM7_COSMO_Area_square_ang 183.87

PM7_COSMO_Volue_cubic_ang 193.84

PM7_Electron_Affinity_ev -1.13

PM7_Ionization_Energy_ev 10.512

PM7_Energy_Gap_ev 11.642

PM7_Global_Hardness_ev 5.821

PM7_Global_Softness_ev 0.17179178835251674

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.45525

PM7_Electrophilicity_ev 1.8901804672736644

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol

SMILES C1(C(C(OC(C1O)O)CO)O)O

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

InChI 1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2

InChI_3D 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1

AuxInfo 1/0/N:6,4,2,1,3,5,12,9,8,10,11,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates ChEBI4093_s0;ChEBI4191_s0;ChEBI15444;ChEBI15903;ChEBI18246;ChEBI18269;ChEBI18398;ChEBI27380;ChEBI27517;ChEBI27667;ChEBI27857;ChEBI28061;ChEBI28100;ChEBI28102;ChEBI28563;ChEBI28729;ChEBI37620;ChEBI37630;ChEBI37631;ChEBI37671;ChEBI37677_s0;ChEBI37679;ChEBI37680;ChEBI37686;ChEBI37692;ChEBI37693;ChEBI37706;ChEBI37740;ChEBI37744;ChEBI40656;ChEBI42905;ChEBI43104;ChEBI59552;ChEBI59573;ChEBI63421;ChEBI68462_s0;ChEBI72452;ChEBI80962;ChEBI83029;ChEBI86059_s0;ChEBI86061_s0;ChEBI88300;ChEBI141392;ChEBI148773;ChEBI149174;ChEBI149369;ChEBI149545_s0;ChEBI154259;ChEBI155465;ChEBI155672;ChEBI155701;ChEBI155877_s0;ChEBI155878_s0;ChEBI167473_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4093_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4093_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4093_s0.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	WQZGKKKJIJFFOK-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	5
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	-2.7
logP	-3.2214
PSA	110.38
MR	35.736
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.09122
PM7_Total_Energy_ev	-2670.95329
PM7_Electronic_Energy_ev	-14310.84055
PM7_Dipole_Debye	1.89881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.512
PM7_LUMO_Energy_ev	1.13
PM7_COSMO_Area_square_ang	183.87
PM7_COSMO_Volue_cubic_ang	193.84
PM7_Electron_Affinity_ev	-1.13
PM7_Ionization_Energy_ev	10.512
PM7_Energy_Gap_ev	11.642
PM7_Global_Hardness_ev	5.821
PM7_Global_Softness_ev	0.17179178835251674
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.45525
PM7_Electrophilicity_ev	1.8901804672736644
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES	C1(C(C(OC(C1O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
InChI_3D	1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
AuxInfo	1/0/N:6,4,2,1,3,5,12,9,8,10,11,7/rA:24cCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s6;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	ChEBI4093_s0;ChEBI4191_s0;ChEBI15444;ChEBI15903;ChEBI18246;ChEBI18269;ChEBI18398;ChEBI27380;ChEBI27517;ChEBI27667;ChEBI27857;ChEBI28061;ChEBI28100;ChEBI28102;ChEBI28563;ChEBI28729;ChEBI37620;ChEBI37630;ChEBI37631;ChEBI37671;ChEBI37677_s0;ChEBI37679;ChEBI37680;ChEBI37686;ChEBI37692;ChEBI37693;ChEBI37706;ChEBI37740;ChEBI37744;ChEBI40656;ChEBI42905;ChEBI43104;ChEBI59552;ChEBI59573;ChEBI63421;ChEBI68462_s0;ChEBI72452;ChEBI80962;ChEBI83029;ChEBI86059_s0;ChEBI86061_s0;ChEBI88300;ChEBI141392;ChEBI148773;ChEBI149174;ChEBI149369;ChEBI149545_s0;ChEBI154259;ChEBI155465;ChEBI155672;ChEBI155701;ChEBI155877_s0;ChEBI155878_s0;ChEBI167473_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4093_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4093_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4093_s0.sdf