CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111185 (12156)

Formula C₂₁H₂₆O₉

MW 422.43

InChIKey GDZSRLULWTWRJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.01

logP 0.0703

PSA 149.07

MR 105.385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.29328

PM7_Total_Energy_ev -5587.18516

PM7_Electronic_Energy_ev -50129.84073

PM7_Dipole_Debye 4.66209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.226

PM7_COSMO_Area_square_ang 361.36

PM7_COSMO_Volue_cubic_ang 488.6

PM7_Electron_Affinity_ev 0.226

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.402382976272748

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1CCc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(CCc3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H26O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h4-9,17-27H,2-3,10H2,1H3

InChI_3D 1S/C21H26O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h4-9,17-27H,2-3,10H2,1H3/t17-,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,4,5,3,6,21,7,8,10,11,12,9,16,14,13,15,17,28,23,24,26,25,27,30,29,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;;s13;s13;s14;s15;;s7;s8s19;s16;s16s17;s10;s12;s13;s14;s15;s21;s11s17;s9s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;/rC:5.4166,-1.2295,0;6.0541,-2,0;6.7502,-.1195,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;5.7596,-.2902,0;3.8369,2.0128,0;7.0447,-1.8293,0;3.5424,3.7226,0;2.1987,2.6108,0;7.3978,-.8882,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.3337,-3.5371,0;5.1187,.4775,0;4.4778,1.2451,0;-1.4725,3.1448,0;0,2.0104,0;3.8894,4.6604,0;8.3833,-.7184,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;7.6822,-2.5998,0;4.9238,-1.3144,0;5.8806,-2.4689,0;6.9216,.3502,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.8651,-3.3628,0;7.8024,-3.7113,0;7.1595,-4.0057,0;4.7349,.157,0;5.5025,.7979,0;4.8616,1.5656,0;4.094,.9247,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5701,5.0452,0;8.7031,-1.1027,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates CHEMBL111185

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111185.sdf

Formula	C₂₁H₂₆O₉
MW	422.43
InChIKey	GDZSRLULWTWRJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.01
logP	0.0703
PSA	149.07
MR	105.385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.29328
PM7_Total_Energy_ev	-5587.18516
PM7_Electronic_Energy_ev	-50129.84073
PM7_Dipole_Debye	4.66209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.226
PM7_COSMO_Area_square_ang	361.36
PM7_COSMO_Volue_cubic_ang	488.6
PM7_Electron_Affinity_ev	0.226
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.402382976272748
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[2-(3-hydroxy-4-methoxy-phenyl)ethyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1CCc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(CCc3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H26O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h4-9,17-27H,2-3,10H2,1H3
InChI_3D	1S/C21H26O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h4-9,17-27H,2-3,10H2,1H3/t17-,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,4,5,3,6,21,7,8,10,11,12,9,16,14,13,15,17,28,23,24,26,25,27,30,29,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;;s13;s13;s14;s15;;s7;s8s19;s16;s16s17;s10;s12;s13;s14;s15;s21;s11s17;s9s18;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;/rC:5.4166,-1.2295,0;6.0541,-2,0;6.7502,-.1195,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;5.7596,-.2902,0;3.8369,2.0128,0;7.0447,-1.8293,0;3.5424,3.7226,0;2.1987,2.6108,0;7.3978,-.8882,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.3337,-3.5371,0;5.1187,.4775,0;4.4778,1.2451,0;-1.4725,3.1448,0;0,2.0104,0;3.8894,4.6604,0;8.3833,-.7184,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;7.6822,-2.5998,0;4.9238,-1.3144,0;5.8806,-2.4689,0;6.9216,.3502,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.8651,-3.3628,0;7.8024,-3.7113,0;7.1595,-4.0057,0;4.7349,.157,0;5.5025,.7979,0;4.8616,1.5656,0;4.094,.9247,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5701,5.0452,0;8.7031,-1.1027,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	CHEMBL111185
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111185.sdf