CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199828 (2542825)

Formula C₁₆H₁₇ClN₆O₅S

MW 440.86

InChIKey PWZXLFRJYFENLL-DZQCGVKKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

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 -0.25

logP 1.7125

PSA 173.86

MR 101.939

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.86707

PM7_Total_Energy_ev -5230.55604

PM7_Electronic_Energy_ev -43800.43508

PM7_Dipole_Debye 5.27813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 371.13

PM7_COSMO_Volue_cubic_ang 465.03

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 8.482

PM7_Global_Hardness_ev 4.241

PM7_Global_Softness_ev 0.23579344494223062

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.06025

PM7_Electrophilicity_ev 3.0917992218816317

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

SMILES c1cc(cc(c1)Cl)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES O[C@@H]1[C@@H](CNS(=O)(=O)c2cccc(c2)Cl)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C16H17ClN6O5S/c17-8-2-1-3-9(4-8)29(26,27)22-5-10-12(24)13(25)16(28-10)23-7-21-11-14(18)19-6-20-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C16H17ClN6O5S/c17-8-2-1-3-9(4-8)29(26,27)22-5-10-12(24)13(25)16(28-10)23-7-21-11-14(18)19-6-20-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1

AuxInfo 1/1/N:1,3,2,4,16,5,6,9,8,14,7,12,13,11,10,15,29,21,18,17,19,22,20,26,27,23,24,25,28/E:(26,27)/F:m/E:m/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d7;s7;;s12;s12;s13;s14;d5s10;s5d11;d6s7;s6s10s15;s11;s16;;;s14s15;s12;s13;s8s22d23d24;s9;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s16;s21;s21;s22;s26;s27;/rC:-3.3279,-6.605,0;-2.6638,-5.8574,0;-4.312,-6.3999,0;-3.9578,-4.7014,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-2.9738,-4.9066,0;-4.6319,-5.447,0;.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;-5.6109,-5.2429,0;-3.1709,-7.0797,0;-2.1743,-5.9594,0;-4.644,-6.7737,0;-4.1128,-4.226,0;-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 CHEMBL5199828

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.sdf

Formula	C₁₆H₁₇ClN₆O₅S
MW	440.86
InChIKey	PWZXLFRJYFENLL-DZQCGVKKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
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	-0.25
logP	1.7125
PSA	173.86
MR	101.939
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.86707
PM7_Total_Energy_ev	-5230.55604
PM7_Electronic_Energy_ev	-43800.43508
PM7_Dipole_Debye	5.27813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	371.13
PM7_COSMO_Volue_cubic_ang	465.03
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	8.482
PM7_Global_Hardness_ev	4.241
PM7_Global_Softness_ev	0.23579344494223062
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.06025
PM7_Electrophilicity_ev	3.0917992218816317
OPENEYE_Name	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-3-chloro-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CNS(=O)(=O)c2cccc(c2)Cl)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C16H17ClN6O5S/c17-8-2-1-3-9(4-8)29(26,27)22-5-10-12(24)13(25)16(28-10)23-7-21-11-14(18)19-6-20-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C16H17ClN6O5S/c17-8-2-1-3-9(4-8)29(26,27)22-5-10-12(24)13(25)16(28-10)23-7-21-11-14(18)19-6-20-15(11)23/h1-4,6-7,10,12-13,16,22,24-25H,5H2,(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
AuxInfo	1/1/N:1,3,2,4,16,5,6,9,8,14,7,12,13,11,10,15,29,21,18,17,19,22,20,26,27,23,24,25,28/E:(26,27)/F:m/E:m/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d4;d3s4;d7;s7;;s12;s12;s13;s14;d5s10;s5d11;d6s7;s6s10s15;s11;s16;;;s14s15;s12;s13;s8s22d23d24;s9;s1;s2;s3;s4;s5;s6;s12;s13;s14;s15;s16;s16;s21;s21;s22;s26;s27;/rC:-3.3279,-6.605,0;-2.6638,-5.8574,0;-4.312,-6.3999,0;-3.9578,-4.7014,0;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;-2.9738,-4.9066,0;-4.6319,-5.447,0;.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;-5.6109,-5.2429,0;-3.1709,-7.0797,0;-2.1743,-5.9594,0;-4.644,-6.7737,0;-4.1128,-4.226,0;-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	CHEMBL5199828
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199828.sdf