CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32488 (10303)

Formula C₇H₁₂O₆

MW 192.17

InChIKey GKUQBELMWYQKKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -2.8133

PSA 99.38

MR 38.3902

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.41264

PM7_Total_Energy_ev -2793.24813

PM7_Electronic_Energy_ev -15847.3506

PM7_Dipole_Debye 3.11362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.368

PM7_LUMO_Energy_ev 0.974

PM7_COSMO_Area_square_ang 187.74

PM7_COSMO_Volue_cubic_ang 204.18

PM7_Electron_Affinity_ev -0.974

PM7_Ionization_Energy_ev 10.368

PM7_Energy_Gap_ev 11.342

PM7_Global_Hardness_ev 5.671

PM7_Global_Softness_ev 0.17633574325515783

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -1.41775

PM7_Electrophilicity_ev 1.945142743784165

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

SMILES C1C2C(C(C(C(O1)(O2)CO)O)O)O

Canonical_SMILES OC[C@@]12OC[C@@H](O1)[C@H]([C@H]([C@@H]2O)O)O

InChI 1/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2

InChI_3D 1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1

AuxInfo 1/0/N:1,7,2,3,4,5,6,13,10,11,12,8,9/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1s6;s2s6;s3;s4;s5;s7;s1;s1;s2;s3;s4;s5;s7;s7;s10;s11;s12;s13;/rC:-2.4504,.51,0;-1.5056,.8716,0;-.5,.8716,0;;-.5,-.866,0;-1.5056,-.866,0;-1.8291,-2.5858,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.6727,1.8566,0;1.3427,1.1224,0;1.1445,-1.4646,0;-2.0139,-3.5686,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-.0298,1.0417,0;.3827,-.3218,0;-.5868,-1.3584,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-.2894,2.1776,0;1.8122,.9505,0;1.2313,-1.957,0;-1.6346,-3.8943,0;

Duplicates ChEBI32488;ChEBI180977_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32488.sdf

Formula	C₇H₁₂O₆
MW	192.17
InChIKey	GKUQBELMWYQKKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-2.8133
PSA	99.38
MR	38.3902
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.41264
PM7_Total_Energy_ev	-2793.24813
PM7_Electronic_Energy_ev	-15847.3506
PM7_Dipole_Debye	3.11362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.368
PM7_LUMO_Energy_ev	0.974
PM7_COSMO_Area_square_ang	187.74
PM7_COSMO_Volue_cubic_ang	204.18
PM7_Electron_Affinity_ev	-0.974
PM7_Ionization_Energy_ev	10.368
PM7_Energy_Gap_ev	11.342
PM7_Global_Hardness_ev	5.671
PM7_Global_Softness_ev	0.17633574325515783
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-1.41775
PM7_Electrophilicity_ev	1.945142743784165
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
SMILES	C1C2C(C(C(C(O1)(O2)CO)O)O)O
Canonical_SMILES	OC[C@@]12OC[C@@H](O1)[C@H]([C@H]([C@@H]2O)O)O
InChI	1/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2
InChI_3D	1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
AuxInfo	1/0/N:1,7,2,3,4,5,6,13,10,11,12,8,9/rA:25cCCCCCCCOOOOOOHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s1s6;s2s6;s3;s4;s5;s7;s1;s1;s2;s3;s4;s5;s7;s7;s10;s11;s12;s13;/rC:-2.4504,.51,0;-1.5056,.8716,0;-.5,.8716,0;;-.5,-.866,0;-1.5056,-.866,0;-1.8291,-2.5858,0;-2.4554,-.4956,0;-.9053,-.0567,0;-.6727,1.8566,0;1.3427,1.1224,0;1.1445,-1.4646,0;-2.0139,-3.5686,0;-2.9469,.4509,0;-2.5702,.9954,0;-1.5965,1.3633,0;-.0298,1.0417,0;.3827,-.3218,0;-.5868,-1.3584,0;-1.3377,-2.6783,0;-2.3205,-2.4934,0;-.2894,2.1776,0;1.8122,.9505,0;1.2313,-1.957,0;-1.6346,-3.8943,0;
Duplicates	ChEBI32488;ChEBI180977_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32488.sdf