CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189150 (2531201)

Formula C₁₉H₂₁N₇O₅S

MW 459.48

InChIKey JLANHPFULDYJQO-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.57

logP 1.27218

PSA 188.86

MR 111.352

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.34902

PM7_Total_Energy_ev -5571.83515

PM7_Electronic_Energy_ev -49041.88587

PM7_Dipole_Debye 5.61821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 417.92

PM7_COSMO_Volue_cubic_ang 501.75

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.71

PM7_Global_Hardness_ev 3.855

PM7_Global_Softness_ev 0.2594033722438392

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -0.96375

PM7_Electrophilicity_ev 3.568096627756161

OPENEYE_Name ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-3-cyano-~{N}-ethyl-benzenesulfonamide

SMILES C(#N)c1cccc(c1)S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC

Canonical_SMILES CCN(S(=O)(=O)c1cccc(c1)C#N)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C19H21N7O5S/c1-2-25(32(29,30)12-5-3-4-11(6-12)7-20)8-13-15(27)16(28)19(31-13)26-10-24-14-17(21)22-9-23-18(14)26/h3-6,9-10,13,15-16,19,27-28H,2,8H2,1H3,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C19H21N7O5S/c1-2-25(32(29,30)12-5-3-4-11(6-12)7-20)8-13-15(27)16(28)19(31-13)26-10-24-14-17(21)22-9-23-18(14)26/h3-6,9-10,13,15-16,19,27-28H,2,8H2,1H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1

AuxInfo 1/1/N:17,19,2,3,4,5,1,18,6,7,8,10,15,9,13,14,12,11,16,20,25,22,21,23,26,24,30,31,27,28,29,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;;d4s5;d9;s9;;s13;s13;s14;;s15;s17;t1;d6s11;s6d12;d7s9;s7s11s16;s12;s18s19;;;s15s16;s13;s14;s10s26d27d28;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s25;s25;s30;s31;/rC:-3.3617,-9.129,0;-3.4131,-6.4813,0;-3.719,-7.4334,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.0517,-8.1782,0;.868,-.5079,0;-1.7527,-7.0146,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;.512,-5.6468,0;.8729,-7.3408,0;-3.6717,-10.0797,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.7746,-6.8063,0;-3.7484,-6.1104,0;-4.208,-7.5376,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;.9876,-5.8011,0;.0365,-5.4925,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5189150

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189150.sdf

Formula	C₁₉H₂₁N₇O₅S
MW	459.48
InChIKey	JLANHPFULDYJQO-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.57
logP	1.27218
PSA	188.86
MR	111.352
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.34902
PM7_Total_Energy_ev	-5571.83515
PM7_Electronic_Energy_ev	-49041.88587
PM7_Dipole_Debye	5.61821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	417.92
PM7_COSMO_Volue_cubic_ang	501.75
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.71
PM7_Global_Hardness_ev	3.855
PM7_Global_Softness_ev	0.2594033722438392
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-0.96375
PM7_Electrophilicity_ev	3.568096627756161
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-3-cyano-~{N}-ethyl-benzenesulfonamide
SMILES	C(#N)c1cccc(c1)S(=O)(=O)N(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC
Canonical_SMILES	CCN(S(=O)(=O)c1cccc(c1)C#N)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C19H21N7O5S/c1-2-25(32(29,30)12-5-3-4-11(6-12)7-20)8-13-15(27)16(28)19(31-13)26-10-24-14-17(21)22-9-23-18(14)26/h3-6,9-10,13,15-16,19,27-28H,2,8H2,1H3,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C19H21N7O5S/c1-2-25(32(29,30)12-5-3-4-11(6-12)7-20)8-13-15(27)16(28)19(31-13)26-10-24-14-17(21)22-9-23-18(14)26/h3-6,9-10,13,15-16,19,27-28H,2,8H2,1H3,(H2,21,22,23)/t13-,15-,16-,19-/m1/s1
AuxInfo	1/1/N:17,19,2,3,4,5,1,18,6,7,8,10,15,9,13,14,12,11,16,20,25,22,21,23,26,24,30,31,27,28,29,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:53cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;;d4s5;d9;s9;;s13;s13;s14;;s15;s17;t1;d6s11;s6d12;d7s9;s7s11s16;s12;s18s19;;;s15s16;s13;s14;s10s26d27d28;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s25;s25;s30;s31;/rC:-3.3617,-9.129,0;-3.4131,-6.4813,0;-3.719,-7.4334,0;-2.43,-6.2719,0;-2.0685,-7.9688,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.0517,-8.1782,0;.868,-.5079,0;-1.7527,-7.0146,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.5423,-8.0837,0;.512,-5.6468,0;.8729,-7.3408,0;-3.6717,-10.0797,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-.983,-5.8282,0;-.5663,-7.7844,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-.7746,-6.8063,0;-3.7484,-6.1104,0;-4.208,-7.5376,0;-2.2771,-5.7959,0;-1.7349,-8.3413,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;1.9137,-7.749,0;1.1709,-8.4184,0;1.877,-8.4551,0;.9876,-5.8011,0;.0365,-5.4925,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5189150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189150.sdf