CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190048 (2532216)

Formula C₂₀H₂₀N₆O₅S

MW 456.48

InChIKey LQKQDYIGEWTUDG-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.18

logP 2.2123

PSA 173.86

MR 114.435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.22055

PM7_Total_Energy_ev -5495.44417

PM7_Electronic_Energy_ev -49198.50253

PM7_Dipole_Debye 4.23714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.153

PM7_COSMO_Area_square_ang 394.43

PM7_COSMO_Volue_cubic_ang 500.13

PM7_Electron_Affinity_ev 1.153

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.119

PM7_Electronigativity_ev 5.119

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.3036007312153304

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

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C20H20N6O5S/c21-18-15-19(23-9-22-18)26(10-24-15)20-17(28)16(27)14(31-20)8-25-32(29,30)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,25,27-28H,8H2,(H2,21,22,23)/f/h21H2

InChI_3D 1S/C20H20N6O5S/c21-18-15-19(23-9-22-18)26(10-24-15)20-17(28)16(27)14(31-20)8-25-32(29,30)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,25,27-28H,8H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,20,8,9,10,11,13,18,12,16,17,15,14,19,25,22,21,23,26,24,30,31,27,28,29,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;;s6d7;d12;s12;;s16;s16;s17;s18;d8s14;s8d15;d9s12;s9s14s19;s15;s20;;;s18s19;s16;s17;s13s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s20;s20;s25;s25;s26;s30;s31;/rC:-5.9614,-6.945,0;-6.2743,-5.9892,0;-4.9817,-7.1481,0;-5.6074,-5.2366,0;-3.3316,-6.6092,0;-2.6597,-5.862,0;-3.9597,-4.6985,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.3105,-6.4046,0;-4.6246,-5.4492,0;.868,-.5079,0;-2.9738,-4.9066,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-3.0512,-3.4945,0;-1.5617,-4.8291,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.3065,-4.1618,0;-6.2946,-7.3178,0;-6.7639,-5.8877,0;-4.8263,-7.6234,0;-5.7629,-4.7614,0;-3.1761,-7.0844,0;-2.1704,-5.9649,0;-4.1166,-4.2237,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5190048

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190048.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190048.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190048.sdf

Formula	C₂₀H₂₀N₆O₅S
MW	456.48
InChIKey	LQKQDYIGEWTUDG-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.18
logP	2.2123
PSA	173.86
MR	114.435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.22055
PM7_Total_Energy_ev	-5495.44417
PM7_Electronic_Energy_ev	-49198.50253
PM7_Dipole_Debye	4.23714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.153
PM7_COSMO_Area_square_ang	394.43
PM7_COSMO_Volue_cubic_ang	500.13
PM7_Electron_Affinity_ev	1.153
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.119
PM7_Electronigativity_ev	5.119
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.3036007312153304
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]naphthalene-2-sulfonamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CNS(=O)(=O)c2ccc3c(c2)cccc3)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C20H20N6O5S/c21-18-15-19(23-9-22-18)26(10-24-15)20-17(28)16(27)14(31-20)8-25-32(29,30)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,25,27-28H,8H2,(H2,21,22,23)/f/h21H2
InChI_3D	1S/C20H20N6O5S/c21-18-15-19(23-9-22-18)26(10-24-15)20-17(28)16(27)14(31-20)8-25-32(29,30)13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,25,27-28H,8H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,20,8,9,10,11,13,18,12,16,17,15,14,19,25,22,21,23,26,24,30,31,27,28,29,32/E:(29,30)/F:m/E:m/CRV:32.6/rA:52cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s5;d4s7s10;;s6d7;d12;s12;;s16;s16;s17;s18;d8s14;s8d15;d9s12;s9s14s19;s15;s20;;;s18s19;s16;s17;s13s26d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s20;s20;s25;s25;s26;s30;s31;/rC:-5.9614,-6.945,0;-6.2743,-5.9892,0;-4.9817,-7.1481,0;-5.6074,-5.2366,0;-3.3316,-6.6092,0;-2.6597,-5.862,0;-3.9597,-4.6985,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.3105,-6.4046,0;-4.6246,-5.4492,0;.868,-.5079,0;-2.9738,-4.9066,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-3.0512,-3.4945,0;-1.5617,-4.8291,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-2.3065,-4.1618,0;-6.2946,-7.3178,0;-6.7639,-5.8877,0;-4.8263,-7.6234,0;-5.7629,-4.7614,0;-3.1761,-7.0844,0;-2.1704,-5.9649,0;-4.1166,-4.2237,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5190048
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190048.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190048.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190048.sdf