CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02065 (2320)

Formula C₁₂H₂₂O₁₀

MW 326.3

InChIKey DSYGIMVFFQCOQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.87

logP -4.368

PSA 169.3

MR 66.9576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.87462

PM7_Total_Energy_ev -4723.36805

PM7_Electronic_Energy_ev -34486.30137

PM7_Dipole_Debye 8.90507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev 0.685

PM7_COSMO_Area_square_ang 314.28

PM7_COSMO_Volue_cubic_ang 362.47

PM7_Electron_Affinity_ev -0.685

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 10.871

PM7_Global_Hardness_ev 5.4355

PM7_Global_Softness_ev 0.18397571520559286

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -1.358875

PM7_Electrophilicity_ev 2.0759130024836723

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol

SMILES C1C(C(C(OC1CO)OC2C(C(C(OC2CO)O)O)O)O)O

Canonical_SMILES OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2

InChI_3D 1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11+,12-/m0/s1

AuxInfo 1/0/N:1,11,12,7,2,8,5,3,6,4,9,10,20,21,15,17,16,18,19,13,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s1;s4;s6;s5;s7;s8;s7s10;s8s9;s2;s3;s5;s6;s9;s11;s12;s4s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2288,6.7339,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-2.311,4.168,0;.3963,7.7621,0;

Duplicates DB02065

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02065.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02065.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02065.sdf

Formula	C₁₂H₂₂O₁₀
MW	326.3
InChIKey	DSYGIMVFFQCOQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.87
logP	-4.368
PSA	169.3
MR	66.9576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.87462
PM7_Total_Energy_ev	-4723.36805
PM7_Electronic_Energy_ev	-34486.30137
PM7_Dipole_Debye	8.90507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	0.685
PM7_COSMO_Area_square_ang	314.28
PM7_COSMO_Volue_cubic_ang	362.47
PM7_Electron_Affinity_ev	-0.685
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	10.871
PM7_Global_Hardness_ev	5.4355
PM7_Global_Softness_ev	0.18397571520559286
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-1.358875
PM7_Electrophilicity_ev	2.0759130024836723
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol
SMILES	C1C(C(C(OC1CO)OC2C(C(C(OC2CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2
InChI_3D	1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11+,12-/m0/s1
AuxInfo	1/0/N:1,11,12,7,2,8,5,3,6,4,9,10,20,21,15,17,16,18,19,13,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s2;s3;s1;s4;s6;s5;s7;s8;s7s10;s8s9;s2;s3;s5;s6;s9;s11;s12;s4s10;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;;2.6828,3.5806,0;1.8182,4.0831,0;.8675,.4975,0;3.5532,4.073,0;-.8675,1.5027,0;1.8241,5.0883,0;3.5591,5.0781,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2288,6.7339,0;0,2.0104,0;2.6946,5.5909,0;1.1236,-1.3417,0;3.7985,2.2323,0;2.5912,.7997,0;5.2786,4.365,0;3.9103,6.0144,0;-1.8182,4.0831,0;.8886,7.6743,0;1.2132,2.441,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;2.3595,3.1991,0;1.3262,4.1724,0;1.0376,.0273,0;3.7205,3.6018,0;-1.3597,1.4149,0;1.3314,5.0034,0;4.0508,4.9875,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.7586,6.5638,0;1.6989,6.904,0;.9521,-1.8113,0;3.6242,1.7637,0;2.9122,.4164,0;5.5974,3.9798,0;3.5927,6.4006,0;-2.311,4.168,0;.3963,7.7621,0;
Duplicates	DB02065
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02065.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02065.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02065.sdf