CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100562 (582)

Formula C₂₁H₂₄N₈O₄S₂

MW 516.59

InChIKey BTADKUGGGUCABZ-MNYMRJHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.63

logP 4.718

PSA 203.63

MR 132.447

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.25968

PM7_Total_Energy_ev -5926.56085

PM7_Electronic_Energy_ev -50785.13627

PM7_Dipole_Debye 8.12536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 506

PM7_COSMO_Volue_cubic_ang 569.44

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.9165

PM7_Electronigativity_ev 4.9165

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.193548982692562

OPENEYE_Name ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate

SMILES c1cc(ccc1CNc2c3c(nc(n2)Nc4nc(c(s4)C(=O)OCC)C)n(cn3)CC)S(=O)(=O)N

Canonical_SMILES CCOC(=O)c1sc(nc1C)Nc1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)n(CC)cn2

InChI 1/C21H24N8O4S2/c1-4-29-11-24-15-17(23-10-13-6-8-14(9-7-13)35(22,31)32)26-20(27-18(15)29)28-21-25-12(3)16(34-21)19(30)33-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,22,31,32)(H2,23,25,26,27,28)/f/h23,28H,22H2

InChI_3D 1S/C21H24N8O4S2/c1-4-29-11-24-15-17(23-10-13-6-8-14(9-7-13)35(22,31)32)26-20(27-18(15)29)28-21-25-12(3)16(34-21)19(30)33-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,22,31,32)(H2,23,25,26,27,28)

AuxInfo 1/1/N:17,18,16,20,21,1,2,3,4,19,5,10,6,8,7,9,12,11,15,13,14,27,28,22,23,25,24,29,26,30,31,32,33,34,35/E:(6,7)(8,9)(31,32)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;;d9;d7;s7;;;s9;s10;;;s6;s17;s18;d5s7;s10d14;s11d13;d12s13;s5s11s20;;s12s19;s13s14;d15;;;s15s21;s9s14;s8s27d31d32;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s29;/rC:-1.7291,3,0;-2.5966,1.4975,0;-2.5997,3.5026,0;-3.4672,2.0001,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4731,3.0052,0;-2.2282,-4.5566,0;-1.2282,-4.5565,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.8135,-5.3674,0;-.6393,-5.3647,0;2.6755,-4.4417,0;-4.9788,-6.8877,0;-.866,1.5,0;2.3665,-3.4907,0;-4.3936,-6.0769,0;1.8258,-.1969,0;-.9213,-3.6033,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.2052,4.0052,0;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-3.8391,4.3712,0;-4.8391,2.6392,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-4.3391,3.5052,0;-1.2958,3.2494,0;-2.5959,.9975,0;-2.5982,4.0026,0;-3.8995,1.7488,0;2.9178,-1.0115,0;-1.0433,-5.6592,0;-.3448,-5.7688,0;-.2352,-5.0703,0;3.151,-4.2873,0;2.1999,-4.5962,0;2.83,-4.9173,0;-5.3843,-6.5951,0;-4.5734,-7.1803,0;-5.2715,-7.2931,0;-1.116,1.067,0;-.616,1.933,0;1.891,-3.6452,0;2.842,-3.3362,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;-5.2052,4.5052,0;-5.6382,3.7552,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL100562

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100562.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100562.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100562.sdf

Formula	C₂₁H₂₄N₈O₄S₂
MW	516.59
InChIKey	BTADKUGGGUCABZ-MNYMRJHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.63
logP	4.718
PSA	203.63
MR	132.447
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.25968
PM7_Total_Energy_ev	-5926.56085
PM7_Electronic_Energy_ev	-50785.13627
PM7_Dipole_Debye	8.12536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	506
PM7_COSMO_Volue_cubic_ang	569.44
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.9165
PM7_Electronigativity_ev	4.9165
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.193548982692562
OPENEYE_Name	ethyl 2-[[9-ethyl-6-[(4-sulfamoylphenyl)methylamino]purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate
SMILES	c1cc(ccc1CNc2c3c(nc(n2)Nc4nc(c(s4)C(=O)OCC)C)n(cn3)CC)S(=O)(=O)N
Canonical_SMILES	CCOC(=O)c1sc(nc1C)Nc1nc(NCc2ccc(cc2)S(=O)(=O)N)c2c(n1)n(CC)cn2
InChI	1/C21H24N8O4S2/c1-4-29-11-24-15-17(23-10-13-6-8-14(9-7-13)35(22,31)32)26-20(27-18(15)29)28-21-25-12(3)16(34-21)19(30)33-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,22,31,32)(H2,23,25,26,27,28)/f/h23,28H,22H2
InChI_3D	1S/C21H24N8O4S2/c1-4-29-11-24-15-17(23-10-13-6-8-14(9-7-13)35(22,31)32)26-20(27-18(15)29)28-21-25-12(3)16(34-21)19(30)33-5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,22,31,32)(H2,23,25,26,27,28)
AuxInfo	1/1/N:17,18,16,20,21,1,2,3,4,19,5,10,6,8,7,9,12,11,15,13,14,27,28,22,23,25,24,29,26,30,31,32,33,34,35/E:(6,7)(8,9)(31,32)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;;d9;d7;s7;;;s9;s10;;;s6;s17;s18;d5s7;s10d14;s11d13;d12s13;s5s11s20;;s12s19;s13s14;d15;;;s15s21;s9s14;s8s27d31d32;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s27;s28;s29;/rC:-1.7291,3,0;-2.5966,1.4975,0;-2.5997,3.5026,0;-3.4672,2.0001,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;-3.4731,3.0052,0;-2.2282,-4.5566,0;-1.2282,-4.5565,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7319,-3.0149,0;-2.8135,-5.3674,0;-.6393,-5.3647,0;2.6755,-4.4417,0;-4.9788,-6.8877,0;-.866,1.5,0;2.3665,-3.4907,0;-4.3936,-6.0769,0;1.8258,-.1969,0;-.9213,-3.6033,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-5.2052,4.0052,0;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-3.8391,4.3712,0;-4.8391,2.6392,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-4.3391,3.5052,0;-1.2958,3.2494,0;-2.5959,.9975,0;-2.5982,4.0026,0;-3.8995,1.7488,0;2.9178,-1.0115,0;-1.0433,-5.6592,0;-.3448,-5.7688,0;-.2352,-5.0703,0;3.151,-4.2873,0;2.1999,-4.5962,0;2.83,-4.9173,0;-5.3843,-6.5951,0;-4.5734,-7.1803,0;-5.2715,-7.2931,0;-1.116,1.067,0;-.616,1.933,0;1.891,-3.6452,0;2.842,-3.3362,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;-5.2052,4.5052,0;-5.6382,3.7552,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL100562
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100562.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100562.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100562.sdf