CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199148_t0 (2542094)

Formula C₁₇H₁₉N₇O₈S

MW 481.44

InChIKey PUOFNQFMGJERLR-DZQCGVKKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -2.71

logP 1.3905

PSA 232.75

MR 110.662

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.77162

PM7_Total_Energy_ev -6182.5048

PM7_Electronic_Energy_ev -56322.56295

PM7_Dipole_Debye 2.93296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -1.913

PM7_COSMO_Area_square_ang 375

PM7_COSMO_Volue_cubic_ang 502.1

PM7_Electron_Affinity_ev 1.913

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -5.667

PM7_Electronigativity_ev 5.667

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 4.277422615876398

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

SMILES c1cc(c(cc1[N+](=O)[O-])OC)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES COc1cc(ccc1S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[N](=O)O

InChI 1/C17H19N7O8S/c1-31-9-4-8(24(27)28)2-3-11(9)33(29,30)22-5-10-13(25)14(26)17(32-10)23-7-21-12-15(18)19-6-20-16(12)23/h2-4,6-7,10,13-14,17,22,25-26H,5H2,1H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H20N7O8S/c1-31-9-4-8(24(27)28)2-3-11(9)33(29,30)22-5-10-13(25)14(26)17(32-10)23-7-21-12-15(18)19-6-20-16(12)23/h2-4,6-7,10,13-14,17,22,25-26H,5H2,1H3,(H,27,28)(H2,18,19,20)/t10-,13-,14-,17-/m1/s1

AuxInfo 1/1/N:16,1,2,3,17,4,5,7,8,14,9,6,12,13,11,10,15,22,19,18,20,23,21,24,30,31,25,26,27,28,32,29,33/E:(27,28)(29,30)/F:m/E:m/CRV:24.5,33.6/rA:52cCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s3;s2d8;d6;s6;;s12;s12;s13;;s14;d4s10;s4d11;d5s6;s5s10s15;s11;s17;s7;s24;d24;;;s14s15;s12;s13;s8s16;s9s23d27d28;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s22;s22;s23;s30;s31;/rC:-4.6295,-5.4544,0;-3.9587,-4.7058,0;-3.3373,-6.6122,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-4.3154,-6.4039,0;-2.6665,-5.8636,0;-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;-1.3799,-7.0232,0;-.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;-4.9827,-7.1486,0;-4.6713,-8.0989,0;-5.9613,-6.9431,0;-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;-1.6885,-6.072,0;-2.3065,-4.1618,0;-5.1189,-5.3524,0;-4.1157,-4.2311,0;-3.1823,-7.0876,0;-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;-1.8555,-7.1775,0;-.9043,-6.869,0;-1.2257,-7.4988,0;-.5577,-3.1332,0;-.7633,-4.1119,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5199148_t0;CHEMBL5199148_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199148_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199148_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199148_t0.sdf

Formula	C₁₇H₁₉N₇O₈S
MW	481.44
InChIKey	PUOFNQFMGJERLR-DZQCGVKKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-2.71
logP	1.3905
PSA	232.75
MR	110.662
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.77162
PM7_Total_Energy_ev	-6182.5048
PM7_Electronic_Energy_ev	-56322.56295
PM7_Dipole_Debye	2.93296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-1.913
PM7_COSMO_Area_square_ang	375
PM7_COSMO_Volue_cubic_ang	502.1
PM7_Electron_Affinity_ev	1.913
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-5.667
PM7_Electronigativity_ev	5.667
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	4.277422615876398
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-2-methoxy-4-nitro-benzenesulfonamide
SMILES	c1cc(c(cc1[N+](=O)[O-])OC)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	COc1cc(ccc1S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[N](=O)O
InChI	1/C17H19N7O8S/c1-31-9-4-8(24(27)28)2-3-11(9)33(29,30)22-5-10-13(25)14(26)17(32-10)23-7-21-12-15(18)19-6-20-16(12)23/h2-4,6-7,10,13-14,17,22,25-26H,5H2,1H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H20N7O8S/c1-31-9-4-8(24(27)28)2-3-11(9)33(29,30)22-5-10-13(25)14(26)17(32-10)23-7-21-12-15(18)19-6-20-16(12)23/h2-4,6-7,10,13-14,17,22,25-26H,5H2,1H3,(H,27,28)(H2,18,19,20)/t10-,13-,14-,17-/m1/s1
AuxInfo	1/1/N:16,1,2,3,17,4,5,7,8,14,9,6,12,13,11,10,15,22,19,18,20,23,21,24,30,31,25,26,27,28,32,29,33/E:(27,28)(29,30)/F:m/E:m/CRV:24.5,33.6/rA:52cCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;s3;s2d8;d6;s6;;s12;s12;s13;;s14;d4s10;s4d11;d5s6;s5s10s15;s11;s17;s7;s24;d24;;;s14s15;s12;s13;s8s16;s9s23d27d28;s1;s2;s3;s4;s5;s12;s13;s14;s15;s16;s16;s16;s17;s17;s22;s22;s23;s30;s31;/rC:-4.6295,-5.4544,0;-3.9587,-4.7058,0;-3.3373,-6.6122,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-4.3154,-6.4039,0;-2.6665,-5.8636,0;-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;-1.3799,-7.0232,0;-.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;-4.9827,-7.1486,0;-4.6713,-8.0989,0;-5.9613,-6.9431,0;-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;-1.6885,-6.072,0;-2.3065,-4.1618,0;-5.1189,-5.3524,0;-4.1157,-4.2311,0;-3.1823,-7.0876,0;-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;-1.8555,-7.1775,0;-.9043,-6.869,0;-1.2257,-7.4988,0;-.5577,-3.1332,0;-.7633,-4.1119,0;-.433,1.25,0;.433,1.25,0;-1.7948,-2.9419,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5199148_t0;CHEMBL5199148_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199148_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199148_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199148_t0.sdf