CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102087 (2251)

Formula C₂₁H₂₃N₇O₆S₃

MW 565.64

InChIKey PJKDMQZRQPFONG-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 9

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.33

logP 5.0433

PSA 220.13

MR 137.868

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.27737

PM7_Total_Energy_ev -6493.75479

PM7_Electronic_Energy_ev -60422.74103

PM7_Dipole_Debye 13.43108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 494.64

PM7_COSMO_Volue_cubic_ang 601.76

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 7.556

PM7_Global_Hardness_ev 3.778

PM7_Global_Softness_ev 0.2646903123345686

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -0.9445

PM7_Electrophilicity_ev 3.755549100052938

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

SMILES c1cc(ccc1S(=O)(=O)C)S(=O)(=O)Nc2c3c(nc(n2)Nc4nc(c(s4)C(=O)OCC)C)n(cn3)CC

Canonical_SMILES CCOC(=O)c1sc(nc1C)Nc1nc(NS(=O)(=O)c2ccc(cc2)S(=O)(=O)C)c2c(n1)n(CC)cn2

InChI 1/C21H23N7O6S3/c1-5-28-11-22-15-17(27-37(32,33)14-9-7-13(8-10-14)36(4,30)31)24-20(25-18(15)28)26-21-23-12(3)16(35-21)19(29)34-6-2/h7-11H,5-6H2,1-4H3,(H2,23,24,25,26,27)/f/h26-27H

InChI_3D 1S/C21H23N7O6S3/c1-5-28-11-22-15-17(27-37(32,33)14-9-7-13(8-10-14)36(4,30)31)24-20(25-18(15)28)26-21-23-12(3)16(35-21)19(29)34-6-2/h7-11H,5-6H2,1-4H3,(H2,23,24,25,26,27)

AuxInfo 1/1/N:17,18,16,19,20,21,1,2,3,4,5,10,7,8,6,9,12,11,15,13,14,22,23,25,24,28,27,26,29,30,31,32,33,34,35,36,37/E:(7,8)(9,10)(30,31)(32,33)/F:m/E:m/CRV:36.6,37.6/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;d6;s6;;;s9;s10;;;;s17;s18;d5s6;s10d14;s11d13;d12s13;s5s11s20;s12;s13s14;d15;;;;;s15s21;s9s14;s7s19d30d31;s8s27d32d33;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s27;s28;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;.868,-.5079,0;-3.4731,3.0052,0;-1.7321,2,0;-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;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;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-3.8391,4.3712,0;-4.8391,2.6392,0;-.366,2.366,0;-1.366,.634,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-4.3391,3.5052,0;-.866,1.5,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;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;1.891,-3.6452,0;2.842,-3.3362,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL102087

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102087.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102087.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102087.sdf

Formula	C₂₁H₂₃N₇O₆S₃
MW	565.64
InChIKey	PJKDMQZRQPFONG-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	9
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.33
logP	5.0433
PSA	220.13
MR	137.868
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.27737
PM7_Total_Energy_ev	-6493.75479
PM7_Electronic_Energy_ev	-60422.74103
PM7_Dipole_Debye	13.43108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	494.64
PM7_COSMO_Volue_cubic_ang	601.76
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	7.556
PM7_Global_Hardness_ev	3.778
PM7_Global_Softness_ev	0.2646903123345686
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-0.9445
PM7_Electrophilicity_ev	3.755549100052938
OPENEYE_Name	ethyl 2-[[9-ethyl-6-[(4-methylsulfonylphenyl)sulfonylamino]purin-2-yl]amino]-4-methyl-thiazole-5-carboxylate
SMILES	c1cc(ccc1S(=O)(=O)C)S(=O)(=O)Nc2c3c(nc(n2)Nc4nc(c(s4)C(=O)OCC)C)n(cn3)CC
Canonical_SMILES	CCOC(=O)c1sc(nc1C)Nc1nc(NS(=O)(=O)c2ccc(cc2)S(=O)(=O)C)c2c(n1)n(CC)cn2
InChI	1/C21H23N7O6S3/c1-5-28-11-22-15-17(27-37(32,33)14-9-7-13(8-10-14)36(4,30)31)24-20(25-18(15)28)26-21-23-12(3)16(35-21)19(29)34-6-2/h7-11H,5-6H2,1-4H3,(H2,23,24,25,26,27)/f/h26-27H
InChI_3D	1S/C21H23N7O6S3/c1-5-28-11-22-15-17(27-37(32,33)14-9-7-13(8-10-14)36(4,30)31)24-20(25-18(15)28)26-21-23-12(3)16(35-21)19(29)34-6-2/h7-11H,5-6H2,1-4H3,(H2,23,24,25,26,27)
AuxInfo	1/1/N:17,18,16,19,20,21,1,2,3,4,5,10,7,8,6,9,12,11,15,13,14,22,23,25,24,28,27,26,29,30,31,32,33,34,35,36,37/E:(7,8)(9,10)(30,31)(32,33)/F:m/E:m/CRV:36.6,37.6/rA:60nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;d9;d6;s6;;;s9;s10;;;;s17;s18;d5s6;s10d14;s11d13;d12s13;s5s11s20;s12;s13s14;d15;;;;;s15s21;s9s14;s7s19d30d31;s8s27d32d33;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s27;s28;/rC:-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;.868,-.5079,0;-3.4731,3.0052,0;-1.7321,2,0;-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;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;0,1,0;-1.7333,-2.0149,0;-2.4039,-6.2797,0;-3.8391,4.3712,0;-4.8391,2.6392,0;-.366,2.366,0;-1.366,.634,0;-3.8083,-5.266,0;-2.5431,-3.6072,0;-4.3391,3.5052,0;-.866,1.5,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;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;1.891,-3.6452,0;2.842,-3.3362,0;-3.9881,-6.3695,0;-4.799,-5.7842,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL102087
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102087.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102087.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102087.sdf