CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101205 (1284)

Formula C₂₂H₂₄N₆O₅S₂

MW 516.59

InChIKey OJVOGLBEEZJDIU-LELJVTLKNA-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 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.29

logP 4.6677

PSA 174.81

MR 131.733

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.72232

PM7_Total_Energy_ev -5971.78671

PM7_Electronic_Energy_ev -51119.08778

PM7_Dipole_Debye 11.22462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 506.62

PM7_COSMO_Volue_cubic_ang 569.7

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 3.467205047318612

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

SMILES c1cc(ccc1COc2c3c(nc(n2)Nc4nc(c(s4)C(=O)OCC)C)n(cn3)CC)S(=O)(=O)C

Canonical_SMILES CCOC(=O)c1sc(nc1C)Nc1nc(OCc2ccc(cc2)S(=O)(=O)C)c2c(n1)n(CC)cn2

InChI 1/C22H24N6O5S2/c1-5-28-12-23-16-18(28)25-21(27-22-24-13(3)17(34-22)20(29)32-6-2)26-19(16)33-11-14-7-9-15(10-8-14)35(4,30)31/h7-10,12H,5-6,11H2,1-4H3,(H,24,25,26,27)/f/h27H

InChI_3D 1S/C22H24N6O5S2/c1-5-28-12-23-16-18(28)25-21(27-22-24-13(3)17(34-22)20(29)32-6-2)26-19(16)33-11-14-7-9-15(10-8-14)35(4,30)31/h7-10,12H,5-6,11H2,1-4H3,(H,24,25,26,27)

AuxInfo 1/1/N:17,18,16,19,21,22,1,2,3,4,20,5,10,6,8,7,9,11,12,15,13,14,23,24,25,26,28,27,29,30,31,33,32,34,35/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;;d9;d7;s7;;;s9;s10;;;;s6;s17;s18;d5s7;s10d14;s11d13;d12s13;s5s11s21;s13s14;d15;;;s12s20;s15s22;s9s14;s8s19d30d31;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;/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;-5.2052,4.0052,0;-.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;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-3.8391,4.3712,0;-4.8391,2.6392,0;0,1,0;-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;-4.9552,4.4382,0;-5.4552,3.5722,0;-5.6382,4.2552,0;-.616,1.933,0;-1.116,1.067,0;1.891,-3.6452,0;2.842,-3.3362,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;-2.1667,-1.7655,0;

Duplicates CHEMBL101205

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101205.sdf

Formula	C₂₂H₂₄N₆O₅S₂
MW	516.59
InChIKey	OJVOGLBEEZJDIU-LELJVTLKNA-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	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.29
logP	4.6677
PSA	174.81
MR	131.733
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.72232
PM7_Total_Energy_ev	-5971.78671
PM7_Electronic_Energy_ev	-51119.08778
PM7_Dipole_Debye	11.22462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	506.62
PM7_COSMO_Volue_cubic_ang	569.7
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	3.467205047318612
OPENEYE_Name	ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)methoxy]purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate
SMILES	c1cc(ccc1COc2c3c(nc(n2)Nc4nc(c(s4)C(=O)OCC)C)n(cn3)CC)S(=O)(=O)C
Canonical_SMILES	CCOC(=O)c1sc(nc1C)Nc1nc(OCc2ccc(cc2)S(=O)(=O)C)c2c(n1)n(CC)cn2
InChI	1/C22H24N6O5S2/c1-5-28-12-23-16-18(28)25-21(27-22-24-13(3)17(34-22)20(29)32-6-2)26-19(16)33-11-14-7-9-15(10-8-14)35(4,30)31/h7-10,12H,5-6,11H2,1-4H3,(H,24,25,26,27)/f/h27H
InChI_3D	1S/C22H24N6O5S2/c1-5-28-12-23-16-18(28)25-21(27-22-24-13(3)17(34-22)20(29)32-6-2)26-19(16)33-11-14-7-9-15(10-8-14)35(4,30)31/h7-10,12H,5-6,11H2,1-4H3,(H,24,25,26,27)
AuxInfo	1/1/N:17,18,16,19,21,22,1,2,3,4,20,5,10,6,8,7,9,11,12,15,13,14,23,24,25,26,28,27,29,30,31,33,32,34,35/E:(7,8)(9,10)(30,31)/F:m/E:m/CRV:35.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;;d9;d7;s7;;;s9;s10;;;;s6;s17;s18;d5s7;s10d14;s11d13;d12s13;s5s11s21;s13s14;d15;;;s12s20;s15s22;s9s14;s8s19d30d31;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s28;/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;-5.2052,4.0052,0;-.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;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-3.8391,4.3712,0;-4.8391,2.6392,0;0,1,0;-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;-4.9552,4.4382,0;-5.4552,3.5722,0;-5.6382,4.2552,0;-.616,1.933,0;-1.116,1.067,0;1.891,-3.6452,0;2.842,-3.3362,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL101205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101205.sdf