CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189696 (2531797)

Formula C₁₇H₁₆FN₇O₅S

MW 449.42

InChIKey LIMWYHOFFMAINC-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.97

logP 1.06988

PSA 197.65

MR 101.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.63342

PM7_Total_Energy_ev -5724.19128

PM7_Electronic_Energy_ev -48645.46883

PM7_Dipole_Debye 4.05744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 363.7

PM7_COSMO_Volue_cubic_ang 479.81

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.389

PM7_Electronigativity_ev 5.389

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.606721435668157

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-fluoro-benzenesulfonamide

SMILES C(#N)c1cc(ccc1F)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

Canonical_SMILES N#Cc1cc(ccc1F)S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C17H16FN7O5S/c18-10-2-1-9(3-8(10)4-19)31(28,29)24-5-11-13(26)14(27)17(30-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,17,24,26-27H,5H2,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C17H16FN7O5S/c18-10-2-1-9(3-8(10)4-19)31(28,29)24-5-11-13(26)14(27)17(30-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,17,24,26-27H,5H2,(H2,20,21,22)/t11-,13-,14-,17-/m1/s1

AuxInfo 1/1/N:3,2,4,1,17,5,6,7,10,9,15,8,13,14,12,11,16,30,18,23,20,19,21,24,22,28,29,25,26,27,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFSHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;;s2d7;s3d4;d8;s8;;s13;s13;s14;s15;t1;d5s11;s5d12;d6s8;s6s11s16;s12;s17;;;s15s16;s13;s14;s9;s10s24d25d26;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s23;s23;s24;s28;s29;/rC:-3.0273,-7.563,0;-4.6295,-5.4544,0;-3.9587,-4.7058,0;-2.6665,-5.8636,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.3373,-6.6122,0;.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;-.6605,-3.6225,0;-2.7174,-8.5137,0;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;-4.9827,-7.1486,0;-2.3065,-4.1618,0;-5.1189,-5.3524,0;-4.1157,-4.2311,0;-2.1775,-5.9678,0;-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 CHEMBL5189696

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189696.sdf

Formula	C₁₇H₁₆FN₇O₅S
MW	449.42
InChIKey	LIMWYHOFFMAINC-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.97
logP	1.06988
PSA	197.65
MR	101.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.63342
PM7_Total_Energy_ev	-5724.19128
PM7_Electronic_Energy_ev	-48645.46883
PM7_Dipole_Debye	4.05744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	363.7
PM7_COSMO_Volue_cubic_ang	479.81
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.389
PM7_Electronigativity_ev	5.389
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.606721435668157
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-fluoro-benzenesulfonamide
SMILES	C(#N)c1cc(ccc1F)S(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	N#Cc1cc(ccc1F)S(=O)(=O)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C17H16FN7O5S/c18-10-2-1-9(3-8(10)4-19)31(28,29)24-5-11-13(26)14(27)17(30-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,17,24,26-27H,5H2,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C17H16FN7O5S/c18-10-2-1-9(3-8(10)4-19)31(28,29)24-5-11-13(26)14(27)17(30-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,17,24,26-27H,5H2,(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
AuxInfo	1/1/N:3,2,4,1,17,5,6,7,10,9,15,8,13,14,12,11,16,30,18,23,20,19,21,24,22,28,29,25,26,27,31/E:(28,29)/F:m/E:m/CRV:31.6/rA:47cCCCCCCCCCCCCCCCCCNNNNNNNOOOOOFSHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;;s2d7;s3d4;d8;s8;;s13;s13;s14;s15;t1;d5s11;s5d12;d6s8;s6s11s16;s12;s17;;;s15s16;s13;s14;s9;s10s24d25d26;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s23;s23;s24;s28;s29;/rC:-3.0273,-7.563,0;-4.6295,-5.4544,0;-3.9587,-4.7058,0;-2.6665,-5.8636,0;-.868,-1.5137,0;2.4178,-1.0115,0;-3.3373,-6.6122,0;.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;-.6605,-3.6225,0;-2.7174,-8.5137,0;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;-4.9827,-7.1486,0;-2.3065,-4.1618,0;-5.1189,-5.3524,0;-4.1157,-4.2311,0;-2.1775,-5.9678,0;-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	CHEMBL5189696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189696.sdf