CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195117 (2537789)

Formula C₁₂H₂₂O₁₀

MW 326.3

InChIKey BONDRAOAQXIYSR-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 10

Unbranched_Chain 2

Chiral_Centers 10

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 -3.27

logP -4.3696

PSA 169.3

MR 66.9576

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -441.30989

PM7_Total_Energy_ev -4724.14048

PM7_Electronic_Energy_ev -35471.17241

PM7_Dipole_Debye 3.30398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.55

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 298.86

PM7_COSMO_Volue_cubic_ang 358.35

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 10.55

PM7_Energy_Gap_ev 11.392

PM7_Global_Hardness_ev 5.696

PM7_Global_Softness_ev 0.175561797752809

PM7_Chemical_Potential_ev -4.854

PM7_Electronigativity_ev 4.854

PM7_Back_Donation_Energy_ev -1.424

PM7_Electrophilicity_ev 2.0682334971910112

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

SMILES C1(C(C(OC(C1O)OC2C(C(C(C(O2)CO)O)O)O)C)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3

InChI_3D 1S/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

AuxInfo 1/0/N:11,12,7,8,3,4,1,2,5,6,9,10,21,17,18,15,16,19,20,13,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s6;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.8989,1.7373,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;4.2446,.7989,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;4.7374,.7141,0;

Duplicates CHEMBL5195117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195117.sdf

Formula	C₁₂H₂₂O₁₀
MW	326.3
InChIKey	BONDRAOAQXIYSR-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	10
Unbranched_Chain	2
Chiral_Centers	10
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	-3.27
logP	-4.3696
PSA	169.3
MR	66.9576
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-441.30989
PM7_Total_Energy_ev	-4724.14048
PM7_Electronic_Energy_ev	-35471.17241
PM7_Dipole_Debye	3.30398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.55
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	298.86
PM7_COSMO_Volue_cubic_ang	358.35
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	10.55
PM7_Energy_Gap_ev	11.392
PM7_Global_Hardness_ev	5.696
PM7_Global_Softness_ev	0.175561797752809
PM7_Chemical_Potential_ev	-4.854
PM7_Electronigativity_ev	4.854
PM7_Back_Donation_Energy_ev	-1.424
PM7_Electrophilicity_ev	2.0682334971910112
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-methyl-6-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(C(O2)CO)O)O)O)C)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3
InChI_3D	1S/C12H22O10/c1-3-5(14)7(16)9(18)11(20-3)22-12-10(19)8(17)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
AuxInfo	1/0/N:11,12,7,8,3,4,1,2,5,6,9,10,21,17,18,15,16,19,20,13,14,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s6;s12;s9s10;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.8989,1.7373,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;4.2446,.7989,0;1.2132,2.441,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;4.7374,.7141,0;
Duplicates	CHEMBL5195117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195117.sdf