CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199223 (2542180)

Formula C₂₂H₃₀N₈O₄S₂

MW 534.65

InChIKey DZDHODRLZCEKNU-DVIAZDKANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.46

logP 2.2372

PSA 195.96

MR 144.445

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.27611

PM7_Total_Energy_ev -6132.8176

PM7_Electronic_Energy_ev -59584.2271

PM7_Dipole_Debye 2.61027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev -2.106

PM7_COSMO_Area_square_ang 493.59

PM7_COSMO_Volue_cubic_ang 611.65

PM7_Electron_Affinity_ev 2.106

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -5.6135

PM7_Electronigativity_ev 5.6135

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 4.492000320741269

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

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

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

InChI 1/C22H30N8O4S2/c1-7-27-15-13(17(31)29(21(27)33)9-11(3)4)23-19(25-15)35-36-20-24-14-16(26-20)28(8-2)22(34)30(18(14)32)10-12(5)6/h11-12H,7-10H2,1-6H3,(H,23,25)(H,24,26)/f/h23-24H

InChI_3D 1S/C22H30N8O4S2/c1-7-27-15-13(17(31)29(21(27)33)9-11(3)4)23-19(25-15)35-36-20-24-14-16(26-20)28(8-2)22(34)30(18(14)32)10-12(5)6/h11-12H,7-10H2,1-6H3,(H,23,25)(H,24,26)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,1,2,3,4,7,8,5,6,9,10,25,26,23,24,27,28,29,30,31,32,33,34,35,36/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)/gE:(1,2)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;;;;;;;s11;s12;;;s13s14s19;s15s16s20;s3d5;s4d6;s1s5;s2s6;s3s9s17;s4s10s18;s7s9s19;s8s10s20;d7;d8;d9;d10;s5;s6s35;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/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;-.0011,-4.0116,0;7.3371,-4.8772,0;-3.1004,-.3804,0;-3.4704,.9845,0;10.436,-1.2457,0;10.8059,.1193,0;-.0006,-3.0116,0;7.3364,-3.8772,0;-1.7355,-.0104,0;9.071,-.8758,0;-2.603,.4871,0;9.9384,-.3782,0;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;3.4178,-1.0114,0;3.9179,-1.8774,0;-.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;-2.6667,-.6292,0;-3.3492,-.8142,0;-3.5342,-.1317,0;-3.2217,1.4183,0;-3.7192,.5508,0;-3.9042,1.2333,0;10.0023,-1.4944,0;10.6848,-1.6794,0;10.8697,-.9969,0;11.0546,-.3144,0;10.5571,.553,0;11.2396,.3681,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;-1.4867,.4233,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;-2.3542,.9208,0;9.6896,.0555,0;1.9803,.2786,0;5.3552,-.5872,0;

Duplicates CHEMBL5199223

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199223.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199223.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199223.sdf

Formula	C₂₂H₃₀N₈O₄S₂
MW	534.65
InChIKey	DZDHODRLZCEKNU-DVIAZDKANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.46
logP	2.2372
PSA	195.96
MR	144.445
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.27611
PM7_Total_Energy_ev	-6132.8176
PM7_Electronic_Energy_ev	-59584.2271
PM7_Dipole_Debye	2.61027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	-2.106
PM7_COSMO_Area_square_ang	493.59
PM7_COSMO_Volue_cubic_ang	611.65
PM7_Electron_Affinity_ev	2.106
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-5.6135
PM7_Electronigativity_ev	5.6135
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	4.492000320741269
OPENEYE_Name	3-ethyl-8-[(3-ethyl-1-isobutyl-2,6-dioxo-7~{H}-purin-8-yl)disulfanyl]-1-isobutyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)SSc3nc4c([nH]3)c(=O)n(c(=O)n4CC)CC(C)C)n(c(=O)n(c2=O)CC(C)C)CC
Canonical_SMILES	CCn1c2nc([nH]c2c(=O)n(c1=O)CC(C)C)SSc1[nH]c2c(n1)n(CC)c(=O)n(c2=O)CC(C)C
InChI	1/C22H30N8O4S2/c1-7-27-15-13(17(31)29(21(27)33)9-11(3)4)23-19(25-15)35-36-20-24-14-16(26-20)28(8-2)22(34)30(18(14)32)10-12(5)6/h11-12H,7-10H2,1-6H3,(H,23,25)(H,24,26)/f/h23-24H
InChI_3D	1S/C22H30N8O4S2/c1-7-27-15-13(17(31)29(21(27)33)9-11(3)4)23-19(25-15)35-36-20-24-14-16(26-20)28(8-2)22(34)30(18(14)32)10-12(5)6/h11-12H,7-10H2,1-6H3,(H,23,25)(H,24,26)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,21,22,1,2,3,4,7,8,5,6,9,10,25,26,23,24,27,28,29,30,31,32,33,34,35,36/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)/gE:(1,2)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;;;;;;;;;s11;s12;;;s13s14s19;s15s16s20;s3d5;s4d6;s1s5;s2s6;s3s9s17;s4s10s18;s7s9s19;s8s10s20;d7;d8;d9;d10;s5;s6s35;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;/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;-.0011,-4.0116,0;7.3371,-4.8772,0;-3.1004,-.3804,0;-3.4704,.9845,0;10.436,-1.2457,0;10.8059,.1193,0;-.0006,-3.0116,0;7.3364,-3.8772,0;-1.7355,-.0104,0;9.071,-.8758,0;-2.603,.4871,0;9.9384,-.3782,0;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;3.4178,-1.0114,0;3.9179,-1.8774,0;-.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;-2.6667,-.6292,0;-3.3492,-.8142,0;-3.5342,-.1317,0;-3.2217,1.4183,0;-3.7192,.5508,0;-3.9042,1.2333,0;10.0023,-1.4944,0;10.6848,-1.6794,0;10.8697,-.9969,0;11.0546,-.3144,0;10.5571,.553,0;11.2396,.3681,0;-.5006,-3.0113,0;.4994,-3.0119,0;7.8364,-3.8769,0;6.8364,-3.8775,0;-1.4867,.4233,0;-1.9842,-.4442,0;8.8222,-.4421,0;9.3198,-1.3095,0;-2.3542,.9208,0;9.6896,.0555,0;1.9803,.2786,0;5.3552,-.5872,0;
Duplicates	CHEMBL5199223
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199223.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199223.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199223.sdf