CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189502 (2531585)

Formula C₁₂H₂₂O₁₀

MW 326.3

InChIKey DJMMYXPZFZOQMQ-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 -3.41

logP -4.368

PSA 169.3

MR 66.9576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.08615

PM7_Total_Energy_ev -4723.94033

PM7_Electronic_Energy_ev -35012.65108

PM7_Dipole_Debye 2.09376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.474

PM7_LUMO_Energy_ev 1.268

PM7_COSMO_Area_square_ang 304.58

PM7_COSMO_Volue_cubic_ang 360.26

PM7_Electron_Affinity_ev -1.268

PM7_Ionization_Energy_ev 10.474

PM7_Energy_Gap_ev 11.742

PM7_Global_Hardness_ev 5.871

PM7_Global_Softness_ev 0.170328734457503

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.46775

PM7_Electrophilicity_ev 1.8044293135752

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

SMILES C1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O

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

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

InChI_3D 1S/C12H22O10/c13-2-5-8(16)4(15)1-7(20-5)22-12-11(19)10(18)9(17)6(3-14)21-12/h4-19H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1

AuxInfo 1/0/N:1,11,12,2,7,8,9,4,5,3,6,10,20,21,15,17,18,16,19,13,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s4;s5;s1;s6;s7;s8;s7s9;s8s10;s2;s3;s4;s5;s6;s11;s12;s9s10;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;;-5.3099,1.0095,0;.8675,.4975,0;-5.3187,2.0095,0;-4.4423,.5121,0;.8675,1.5027,0;-4.4511,2.5173,0;-.8675,1.5027,0;-3.5748,1.0198,0;1.4725,3.1448,0;-3.3395,3.8688,0;0,2.0104,0;-3.5748,2.025,0;1.1236,-1.3417,0;-5.9003,-.6379,0;2.5912,.7997,0;-7.0397,1.6921,0;-3.3108,-.8229,0;1.8182,4.0831,0;-2.7043,4.6412,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;-5.8029,1.093,0;1.0376,.0273,0;-5.4929,2.4782,0;-4.7622,.1278,0;1.3597,1.4149,0;-4.7755,2.8977,0;-1.0404,1.9719,0;-3.4019,.5507,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.7257,4.1864,0;-2.9533,3.5512,0;.9521,-1.8113,0;-6.3923,-.7271,0;2.9122,.4164,0;-7.364,2.0726,0;-3.4795,-1.2936,0;1.4983,4.4674,0;-2.8799,5.1093,0;

Duplicates CHEMBL5189502

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189502.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189502.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189502.sdf

Formula	C₁₂H₂₂O₁₀
MW	326.3
InChIKey	DJMMYXPZFZOQMQ-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	-3.41
logP	-4.368
PSA	169.3
MR	66.9576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.08615
PM7_Total_Energy_ev	-4723.94033
PM7_Electronic_Energy_ev	-35012.65108
PM7_Dipole_Debye	2.09376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.474
PM7_LUMO_Energy_ev	1.268
PM7_COSMO_Area_square_ang	304.58
PM7_COSMO_Volue_cubic_ang	360.26
PM7_Electron_Affinity_ev	-1.268
PM7_Ionization_Energy_ev	10.474
PM7_Energy_Gap_ev	11.742
PM7_Global_Hardness_ev	5.871
PM7_Global_Softness_ev	0.170328734457503
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.46775
PM7_Electrophilicity_ev	1.8044293135752
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},4~{R},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](C[C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C12H22O10/c13-2-5-8(16)4(15)1-7(20-5)22-12-11(19)10(18)9(17)6(3-14)21-12/h4-19H,1-3H2
InChI_3D	1S/C12H22O10/c13-2-5-8(16)4(15)1-7(20-5)22-12-11(19)10(18)9(17)6(3-14)21-12/h4-19H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1
AuxInfo	1/0/N:1,11,12,2,7,8,9,4,5,3,6,10,20,21,15,17,18,16,19,13,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s3;s3;s4;s5;s1;s6;s7;s8;s7s9;s8s10;s2;s3;s4;s5;s6;s11;s12;s9s10;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;;-5.3099,1.0095,0;.8675,.4975,0;-5.3187,2.0095,0;-4.4423,.5121,0;.8675,1.5027,0;-4.4511,2.5173,0;-.8675,1.5027,0;-3.5748,1.0198,0;1.4725,3.1448,0;-3.3395,3.8688,0;0,2.0104,0;-3.5748,2.025,0;1.1236,-1.3417,0;-5.9003,-.6379,0;2.5912,.7997,0;-7.0397,1.6921,0;-3.3108,-.8229,0;1.8182,4.0831,0;-2.7043,4.6412,0;-2.5903,1.1954,0;-1.0376,.0273,0;-1.36,.5838,0;-.321,-.3833,0;-5.8029,1.093,0;1.0376,.0273,0;-5.4929,2.4782,0;-4.7622,.1278,0;1.3597,1.4149,0;-4.7755,2.8977,0;-1.0404,1.9719,0;-3.4019,.5507,0;1.0033,3.3177,0;1.9417,2.9719,0;-3.7257,4.1864,0;-2.9533,3.5512,0;.9521,-1.8113,0;-6.3923,-.7271,0;2.9122,.4164,0;-7.364,2.0726,0;-3.4795,-1.2936,0;1.4983,4.4674,0;-2.8799,5.1093,0;
Duplicates	CHEMBL5189502
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189502.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189502.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189502.sdf