CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02379 (2645)

Formula C₆H₁₂O₆

MW 180.16

InChIKey WQZGKKKJIJFFOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -256.11131

PM7_Total_Energy_ev -2670.58726

PM7_Electronic_Energy_ev -13974.26191

PM7_Dipole_Debye 2.77483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev 1.068

PM7_COSMO_Area_square_ang 190.46

PM7_COSMO_Volue_cubic_ang 196.84

PM7_Electron_Affinity_ev -1.068

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 11.716

PM7_Global_Hardness_ev 5.858

PM7_Global_Softness_ev 0.1707067258449983

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.4645

PM7_Electrophilicity_ev 1.9583560942301126

OPENEYE_Name (2~{R},3~{R},4~{S},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 DB02379;DB03989_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02379.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02379.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02379.sdf

Formula	C₆H₁₂O₆
MW	180.16
InChIKey	WQZGKKKJIJFFOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-256.11131
PM7_Total_Energy_ev	-2670.58726
PM7_Electronic_Energy_ev	-13974.26191
PM7_Dipole_Debye	2.77483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	1.068
PM7_COSMO_Area_square_ang	190.46
PM7_COSMO_Volue_cubic_ang	196.84
PM7_Electron_Affinity_ev	-1.068
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	11.716
PM7_Global_Hardness_ev	5.858
PM7_Global_Softness_ev	0.1707067258449983
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.4645
PM7_Electrophilicity_ev	1.9583560942301126
OPENEYE_Name	(2~{R},3~{R},4~{S},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	DB02379;DB03989_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02379.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02379.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02379.sdf