CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28994 (8536)

Formula C₆H₁₂O₆

MW 180.16

InChIKey LPZIZDWZKIXVRZ-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 -2.84

logP -3.2198

PSA 110.38

MR 35.774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.9245

PM7_Total_Energy_ev -2671.04231

PM7_Electronic_Energy_ev -14565.51555

PM7_Dipole_Debye 3.65549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev 1.44

PM7_COSMO_Area_square_ang 179.38

PM7_COSMO_Volue_cubic_ang 193.33

PM7_Electron_Affinity_ev -1.44

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 11.734

PM7_Global_Hardness_ev 5.867

PM7_Global_Softness_ev 0.17044486108743823

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.46675

PM7_Electrophilicity_ev 1.670217231975456

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

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

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

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

InChI_3D 1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/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;;s3s4;s5;s1s4;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;;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2132,2.441,0;1.2077,-.4429,0;3.5762,.9724,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.3597,1.4149,0;2.5049,1.2922,0;2.6776,.3072,0;-1.9551,-1.2359,0;.9521,-1.8113,0;.8933,2.8253,0;1.6999,-.5306,0;3.7476,1.4421,0;

Duplicates ChEBI28994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28994.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	LPZIZDWZKIXVRZ-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	-2.84
logP	-3.2198
PSA	110.38
MR	35.774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.9245
PM7_Total_Energy_ev	-2671.04231
PM7_Electronic_Energy_ev	-14565.51555
PM7_Dipole_Debye	3.65549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	1.44
PM7_COSMO_Area_square_ang	179.38
PM7_COSMO_Volue_cubic_ang	193.33
PM7_Electron_Affinity_ev	-1.44
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	11.734
PM7_Global_Hardness_ev	5.867
PM7_Global_Softness_ev	0.17044486108743823
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.46675
PM7_Electrophilicity_ev	1.670217231975456
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R})-3-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
SMILES	C1C(C(C(C(O1)O)(CO)O)O)O
Canonical_SMILES	OC[C@]1(O)[C@H](O)OC[C@H]([C@H]1O)O
InChI	1/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2
InChI_3D	1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/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;;s3s4;s5;s1s4;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;;.8675,1.5027,0;.8675,.4975,0;2.5912,.7997,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2132,2.441,0;1.2077,-.4429,0;3.5762,.9724,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.3597,1.4149,0;2.5049,1.2922,0;2.6776,.3072,0;-1.9551,-1.2359,0;.9521,-1.8113,0;.8933,2.8253,0;1.6999,-.5306,0;3.7476,1.4421,0;
Duplicates	ChEBI28994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28994.sdf