CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187401 (2529309)

Formula C₁₈H₁₉N₇O₆S

MW 461.45

InChIKey MMJSYXDNAHIHQT-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.24

logP 0.93938

PSA 206.88

MR 108.136

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.88933

PM7_Total_Energy_ev -5717.25366

PM7_Electronic_Energy_ev -52022.48723

PM7_Dipole_Debye 7.05559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -1.091

PM7_COSMO_Area_square_ang 364.91

PM7_COSMO_Volue_cubic_ang 502.54

PM7_Electron_Affinity_ev 1.091

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 3.3320007443134454

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-4-methoxy-benzenesulfonamide

SMILES C(#N)c1cc(ccc1OC)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES N#Cc1cc(ccc1OC)S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C18H19N7O6S/c1-30-11-3-2-10(4-9(11)5-19)32(28,29)24-6-12-14(26)15(27)18(31-12)25-8-23-13-16(20)21-7-22-17(13)25/h2-4,7-8,12,14-15,18,24,26-27H,6H2,1H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C18H19N7O6S/c1-30-11-3-2-10(4-9(11)5-19)32(28,29)24-6-12-14(26)15(27)18(31-12)25-8-23-13-16(20)21-7-22-17(13)25/h2-4,7-8,12,14-15,18,24,26-27H,6H2,1H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1

AuxInfo 1/1/N:17,3,2,4,1,18,5,6,7,10,9,15,8,13,14,12,11,16,19,24,21,20,22,25,23,29,30,26,27,31,28,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;;s2d7;s3d4;d8;s8;;s13;s13;s14;;s15;t1;d5s11;s5d12;d6s8;s6s11s16;s12;s18;;;s15s16;s13;s14;s9s17;s10s25d26d27;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s24;s24;s25;s29;s30;/rC:-5.6084,-5.2503,0;-3.3373,-6.6122,0;-2.6665,-5.8636,0;-3.9587,-4.7058,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.6295,-5.4544,0;.868,-.5079,0;-4.3154,-6.4039,0;-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;-5.9613,-6.9431,0;-.6605,-3.6225,0;-6.5874,-5.0462,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-1.5617,-4.8291,0;-3.0512,-3.4945,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.9827,-7.1486,0;-2.3065,-4.1618,0;-3.1823,-7.0876,0;-2.1775,-5.9678,0;-4.1157,-4.2311,0;-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;-5.8586,-6.4538,0;-6.0641,-7.4324,0;-6.4507,-6.8404,0;-.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 CHEMBL5187401

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187401.sdf

Formula	C₁₈H₁₉N₇O₆S
MW	461.45
InChIKey	MMJSYXDNAHIHQT-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.24
logP	0.93938
PSA	206.88
MR	108.136
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.88933
PM7_Total_Energy_ev	-5717.25366
PM7_Electronic_Energy_ev	-52022.48723
PM7_Dipole_Debye	7.05559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-1.091
PM7_COSMO_Area_square_ang	364.91
PM7_COSMO_Volue_cubic_ang	502.54
PM7_Electron_Affinity_ev	1.091
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	3.3320007443134454
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-4-methoxy-benzenesulfonamide
SMILES	C(#N)c1cc(ccc1OC)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	N#Cc1cc(ccc1OC)S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C18H19N7O6S/c1-30-11-3-2-10(4-9(11)5-19)32(28,29)24-6-12-14(26)15(27)18(31-12)25-8-23-13-16(20)21-7-22-17(13)25/h2-4,7-8,12,14-15,18,24,26-27H,6H2,1H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C18H19N7O6S/c1-30-11-3-2-10(4-9(11)5-19)32(28,29)24-6-12-14(26)15(27)18(31-12)25-8-23-13-16(20)21-7-22-17(13)25/h2-4,7-8,12,14-15,18,24,26-27H,6H2,1H3,(H2,20,21,22)/t12-,14-,15-,18-/m1/s1
AuxInfo	1/1/N:17,3,2,4,1,18,5,6,7,10,9,15,8,13,14,12,11,16,19,24,21,20,22,25,23,29,30,26,27,31,28,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:51cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;;s2d7;s3d4;d8;s8;;s13;s13;s14;;s15;t1;d5s11;s5d12;d6s8;s6s11s16;s12;s18;;;s15s16;s13;s14;s9s17;s10s25d26d27;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s24;s24;s25;s29;s30;/rC:-5.6084,-5.2503,0;-3.3373,-6.6122,0;-2.6665,-5.8636,0;-3.9587,-4.7058,0;-.868,-1.5137,0;2.4178,-1.0115,0;-4.6295,-5.4544,0;.868,-.5079,0;-4.3154,-6.4039,0;-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;-5.9613,-6.9431,0;-.6605,-3.6225,0;-6.5874,-5.0462,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6392,-3.417,0;-1.5617,-4.8291,0;-3.0512,-3.4945,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.9827,-7.1486,0;-2.3065,-4.1618,0;-3.1823,-7.0876,0;-2.1775,-5.9678,0;-4.1157,-4.2311,0;-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;-5.8586,-6.4538,0;-6.0641,-7.4324,0;-6.4507,-6.8404,0;-.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	CHEMBL5187401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187401.sdf