CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195052 (2537716)

Formula C₂₆H₃₄N₈O₆S₂

MW 618.72

InChIKey GEYPZCRKECPUOD-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.2

logP 1.7784

PSA 214.42

MR 161.615

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.1345

PM7_Total_Energy_ev -7268.03386

PM7_Electronic_Energy_ev -80085.20464

PM7_Dipole_Debye 4.87936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -2.12

PM7_COSMO_Area_square_ang 508.14

PM7_COSMO_Volue_cubic_ang 725.14

PM7_Electron_Affinity_ev 2.12

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 7.049

PM7_Global_Hardness_ev 3.5245

PM7_Global_Softness_ev 0.2837281883955171

PM7_Chemical_Potential_ev -5.6445

PM7_Electronigativity_ev 5.6445

PM7_Back_Donation_Energy_ev -0.881125

PM7_Electrophilicity_ev 4.519843984962406

OPENEYE_Name 3-ethyl-8-[[3-ethyl-2,6-dioxo-1-(tetrahydropyran-4-ylmethyl)-7~{H}-purin-8-yl]disulfanyl]-1-(tetrahydropyran-4-ylmethyl)-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)SSc3nc4c([nH]3)c(=O)n(c(=O)n4CC)CC5CCOCC5)n(c(=O)n(c2=O)CC6CCOCC6)CC

Canonical_SMILES CCn1c2nc([nH]c2c(=O)n(c1=O)CC1CCOCC1)SSc1[nH]c2c(n1)n(CC)c(=O)n(c2=O)CC1CCOCC1

InChI 1/C26H34N8O6S2/c1-3-31-19-17(21(35)33(25(31)37)13-15-5-9-39-10-6-15)27-23(29-19)41-42-24-28-18-20(30-24)32(4-2)26(38)34(22(18)36)14-16-7-11-40-12-8-16/h15-16H,3-14H2,1-2H3,(H,27,29)(H,28,30)/f/h27-28H

InChI_3D 1S/C26H34N8O6S2/c1-3-31-19-17(21(35)33(25(31)37)13-15-5-9-39-10-6-15)27-23(29-19)41-42-24-28-18-20(30-24)32(4-2)26(38)34(22(18)36)14-16-7-11-40-12-8-16/h15-16H,3-14H2,1-2H3,(H,27,29)(H,28,30)

AuxInfo 1/1/N:21,22,25,26,11,12,13,14,15,16,17,18,23,24,19,20,1,2,3,4,7,8,5,6,9,10,29,30,27,28,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;;;;;s11;s12;s13;s14;s11s12;s13s14;;;s19;s20;s21;s22;s3d5;s4d6;s1s5;s2s6;s3s9s25;s4s10s26;s7s9s23;s8s10s24;d7;d8;d9;d10;s15s16;s17s18;s5;s6s41;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:.868,-.5079,0;6.4676,-1.3736,0;.868,-1.515,0;6.4677,-2.3807,0;2.4178,-1.0115,0;4.9179,-1.8774,0;;7.3355,-.8656,0;-.868,-1.5137,0;8.2037,-2.3792,0;-4.2396,1.0271,0;-2.6115,1.6269,0;11.575,.162,0;9.9468,.7616,0;-4.587,1.9704,0;-2.959,2.5701,0;11.9223,1.1053,0;10.2942,1.7048,0;-3.2536,.8602,0;10.589,-.0051,0;-.0011,-4.0116,0;7.3371,-4.8772,0;-1.7355,-.0104,0;9.071,-.8758,0;-.0006,-3.0116,0;7.3364,-3.8772,0;1.8258,-1.8263,0;5.5099,-2.6921,0;1.8258,-.1969,0;5.5098,-1.0627,0;0,-2.0116,0;7.3358,-2.8772,0;-.868,-.5079,0;8.2036,-1.3734,0;0,1,0;7.3354,.1344,0;-1.7333,-2.0149,0;9.0691,-2.8803,0;-3.9485,2.7466,0;11.2837,1.8815,0;3.4178,-1.0114,0;3.9179,-1.8774,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;11.5721,-.338,0;12.067,.0729,0;9.5145,1.0128,0;9.6248,.3791,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;12.3539,.8528,0;12.2466,1.4858,0;10.2941,2.2048,0;9.8019,1.7926,0;-3.4223,.3895,0;10.7578,-.4757,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;6.8371,-4.8775,0;7.8371,-4.8769,0;7.3375,-5.3772,0;-1.4867,.4233,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;1.9803,.2786,0;5.3552,-.5872,0;

Duplicates CHEMBL5195052

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195052.sdf

Formula	C₂₆H₃₄N₈O₆S₂
MW	618.72
InChIKey	GEYPZCRKECPUOD-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.2
logP	1.7784
PSA	214.42
MR	161.615
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.1345
PM7_Total_Energy_ev	-7268.03386
PM7_Electronic_Energy_ev	-80085.20464
PM7_Dipole_Debye	4.87936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-2.12
PM7_COSMO_Area_square_ang	508.14
PM7_COSMO_Volue_cubic_ang	725.14
PM7_Electron_Affinity_ev	2.12
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	7.049
PM7_Global_Hardness_ev	3.5245
PM7_Global_Softness_ev	0.2837281883955171
PM7_Chemical_Potential_ev	-5.6445
PM7_Electronigativity_ev	5.6445
PM7_Back_Donation_Energy_ev	-0.881125
PM7_Electrophilicity_ev	4.519843984962406
OPENEYE_Name	3-ethyl-8-[[3-ethyl-2,6-dioxo-1-(tetrahydropyran-4-ylmethyl)-7~{H}-purin-8-yl]disulfanyl]-1-(tetrahydropyran-4-ylmethyl)-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)SSc3nc4c([nH]3)c(=O)n(c(=O)n4CC)CC5CCOCC5)n(c(=O)n(c2=O)CC6CCOCC6)CC
Canonical_SMILES	CCn1c2nc([nH]c2c(=O)n(c1=O)CC1CCOCC1)SSc1[nH]c2c(n1)n(CC)c(=O)n(c2=O)CC1CCOCC1
InChI	1/C26H34N8O6S2/c1-3-31-19-17(21(35)33(25(31)37)13-15-5-9-39-10-6-15)27-23(29-19)41-42-24-28-18-20(30-24)32(4-2)26(38)34(22(18)36)14-16-7-11-40-12-8-16/h15-16H,3-14H2,1-2H3,(H,27,29)(H,28,30)/f/h27-28H
InChI_3D	1S/C26H34N8O6S2/c1-3-31-19-17(21(35)33(25(31)37)13-15-5-9-39-10-6-15)27-23(29-19)41-42-24-28-18-20(30-24)32(4-2)26(38)34(22(18)36)14-16-7-11-40-12-8-16/h15-16H,3-14H2,1-2H3,(H,27,29)(H,28,30)
AuxInfo	1/1/N:21,22,25,26,11,12,13,14,15,16,17,18,23,24,19,20,1,2,3,4,7,8,5,6,9,10,29,30,27,28,31,32,33,34,35,36,37,38,39,40,41,42/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)/gE:(1,2)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;;;;;s11;s12;s13;s14;s11s12;s13s14;;;s19;s20;s21;s22;s3d5;s4d6;s1s5;s2s6;s3s9s25;s4s10s26;s7s9s23;s8s10s24;d7;d8;d9;d10;s15s16;s17s18;s5;s6s41;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;/rC:.868,-.5079,0;6.4676,-1.3736,0;.868,-1.515,0;6.4677,-2.3807,0;2.4178,-1.0115,0;4.9179,-1.8774,0;;7.3355,-.8656,0;-.868,-1.5137,0;8.2037,-2.3792,0;-4.2396,1.0271,0;-2.6115,1.6269,0;11.575,.162,0;9.9468,.7616,0;-4.587,1.9704,0;-2.959,2.5701,0;11.9223,1.1053,0;10.2942,1.7048,0;-3.2536,.8602,0;10.589,-.0051,0;-.0011,-4.0116,0;7.3371,-4.8772,0;-1.7355,-.0104,0;9.071,-.8758,0;-.0006,-3.0116,0;7.3364,-3.8772,0;1.8258,-1.8263,0;5.5099,-2.6921,0;1.8258,-.1969,0;5.5098,-1.0627,0;0,-2.0116,0;7.3358,-2.8772,0;-.868,-.5079,0;8.2036,-1.3734,0;0,1,0;7.3354,.1344,0;-1.7333,-2.0149,0;9.0691,-2.8803,0;-3.9485,2.7466,0;11.2837,1.8815,0;3.4178,-1.0114,0;3.9179,-1.8774,0;-4.2366,.5271,0;-4.7315,.9379,0;-2.1792,1.8781,0;-2.2894,1.2445,0;11.5721,-.338,0;12.067,.0729,0;9.5145,1.0128,0;9.6248,.3791,0;-5.0186,1.7178,0;-4.9114,2.3509,0;-2.9589,3.0701,0;-2.4667,2.6579,0;12.3539,.8528,0;12.2466,1.4858,0;10.2941,2.2048,0;9.8019,1.7926,0;-3.4223,.3895,0;10.7578,-.4757,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;6.8371,-4.8775,0;7.8371,-4.8769,0;7.3375,-5.3772,0;-1.4867,.4233,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;1.9803,.2786,0;5.3552,-.5872,0;
Duplicates	CHEMBL5195052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195052.sdf