CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107843 (8390)

Formula C₁₉H₂₃N₅O₂

MW 353.42

InChIKey MFGGITUNJPWVSU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 1.9095

PSA 73.85

MR 102.946

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.08685

PM7_Total_Energy_ev -4165.66351

PM7_Electronic_Energy_ev -35511.27209

PM7_Dipole_Debye 6.15557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 352.15

PM7_COSMO_Volue_cubic_ang 425.44

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.246

PM7_Electronigativity_ev 4.246

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.2126308296514483

OPENEYE_Name 7-benzyl-8-(cyclopentylamino)-1,3-dimethyl-purine-2,6-dione

SMILES c1ccc(cc1)Cn2c3c(nc2NC4CCCC4)n(c(=O)n(c3=O)C)C

Canonical_SMILES Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)NC1CCCC1

InChI 1/C19H23N5O2/c1-22-16-15(17(25)23(2)19(22)26)24(12-13-8-4-3-5-9-13)18(21-16)20-14-10-6-7-11-14/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H23N5O2/c1-22-16-15(17(25)23(2)19(22)26)24(12-13-8-4-3-5-9-13)18(21-16)20-14-10-6-7-11-14/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:17,18,1,2,3,12,13,4,5,14,15,19,6,16,7,8,10,9,11,24,20,22,23,21,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s12;s12;s13;s14s15;;;s6;s8d9;s7s9s19;s8s11s17;s10s11s18;s9s16;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4839,-3.9277,0;4.4633,-4.1375,0;3.3785,-2.9319,0;4.9652,-3.2675,0;4.2929,-2.5269,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;3.4312,-4.4249,0;2.9839,-3.9277,0;4.92,-4.3411,0;4.3083,-4.6129,0;2.8894,-3.0357,0;3.2245,-2.4562,0;5.2987,-2.895,0;5.3702,-3.5608,0;4.6968,-2.2322,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;3.6678,-.5784,0;

Duplicates CHEMBL107843

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107843.sdf

Formula	C₁₉H₂₃N₅O₂
MW	353.42
InChIKey	MFGGITUNJPWVSU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	1.9095
PSA	73.85
MR	102.946
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.08685
PM7_Total_Energy_ev	-4165.66351
PM7_Electronic_Energy_ev	-35511.27209
PM7_Dipole_Debye	6.15557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	352.15
PM7_COSMO_Volue_cubic_ang	425.44
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.246
PM7_Electronigativity_ev	4.246
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.2126308296514483
OPENEYE_Name	7-benzyl-8-(cyclopentylamino)-1,3-dimethyl-purine-2,6-dione
SMILES	c1ccc(cc1)Cn2c3c(nc2NC4CCCC4)n(c(=O)n(c3=O)C)C
Canonical_SMILES	Cn1c(=O)n(C)c2c(c1=O)n(Cc1ccccc1)c(n2)NC1CCCC1
InChI	1/C19H23N5O2/c1-22-16-15(17(25)23(2)19(22)26)24(12-13-8-4-3-5-9-13)18(21-16)20-14-10-6-7-11-14/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H23N5O2/c1-22-16-15(17(25)23(2)19(22)26)24(12-13-8-4-3-5-9-13)18(21-16)20-14-10-6-7-11-14/h3-5,8-9,14H,6-7,10-12H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:17,18,1,2,3,12,13,4,5,14,15,19,6,16,7,8,10,9,11,24,20,22,23,21,25,26/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;s12;s12;s13;s14s15;;;s6;s8d9;s7s9s19;s8s11s17;s10s11s18;s9s16;d10;d11;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s24;/rC:3.0652,3.6172,0;3.7365,2.8759,0;2.0864,3.4121,0;3.4258,1.9199,0;1.7758,2.4561,0;2.4439,1.7052,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4839,-3.9277,0;4.4633,-4.1375,0;3.3785,-2.9319,0;4.9652,-3.2675,0;4.2929,-2.5269,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.2197,4.0927,0;4.2254,2.9806,0;1.7524,3.7842,0;3.7615,1.5493,0;1.2864,2.3536,0;3.4312,-4.4249,0;2.9839,-3.9277,0;4.92,-4.3411,0;4.3083,-4.6129,0;2.8894,-3.0357,0;3.2245,-2.4562,0;5.2987,-2.895,0;5.3702,-3.5608,0;4.6968,-2.2322,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;3.6678,-.5784,0;
Duplicates	CHEMBL107843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107843.sdf