CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102976_p0 (3081)

Formula C₂₀H₂₇N₇

MW 365.48

InChIKey ODHAWBQTVBHQON-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.8045

PSA 70.9

MR 109.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.89898

PM7_Total_Energy_ev -4123.26362

PM7_Electronic_Energy_ev -35678.81392

PM7_Dipole_Debye 3.47904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 401.09

PM7_COSMO_Volue_cubic_ang 456.78

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.3445124032483187

OPENEYE_Name 9-cyclopentyl-~{N}2-[2-(dimethylamino)ethyl]-~{N}6-phenyl-purine-2,6-diamine

SMILES c1ccc(cc1)Nc2c3c(nc(n2)NCCN(C)C)n(cn3)C4CCCC4

Canonical_SMILES CN(CCNc1nc(Nc2ccccc2)c2c(n1)n(cn2)C1CCCC1)C

InChI 1/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)/f/h21,23H

InChI_3D 1S/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)

AuxInfo 1/1/N:17,18,1,2,3,12,13,4,5,14,15,19,20,6,8,16,7,10,9,11,26,21,25,23,22,27,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14s15;;;;s19;d6s7;s9d11;d10s11;s6s9s16;s8s10;s11s19;s17s18s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-2.5944,-5.5161,0;-.8624,-5.5137,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-2.845,-5.0835,0;-2.3438,-5.9488,0;-3.0271,-5.7667,0;-1.1118,-5.9471,0;-.613,-5.0803,0;-.429,-5.7631,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;.433,1.25,0;-2.1667,-1.7655,0;

Duplicates CHEMBL102976_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p0.sdf

Formula	C₂₀H₂₇N₇
MW	365.48
InChIKey	ODHAWBQTVBHQON-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.8045
PSA	70.9
MR	109.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.89898
PM7_Total_Energy_ev	-4123.26362
PM7_Electronic_Energy_ev	-35678.81392
PM7_Dipole_Debye	3.47904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	401.09
PM7_COSMO_Volue_cubic_ang	456.78
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.3445124032483187
OPENEYE_Name	9-cyclopentyl-~{N}2-[2-(dimethylamino)ethyl]-~{N}6-phenyl-purine-2,6-diamine
SMILES	c1ccc(cc1)Nc2c3c(nc(n2)NCCN(C)C)n(cn3)C4CCCC4
Canonical_SMILES	CN(CCNc1nc(Nc2ccccc2)c2c(n1)n(cn2)C1CCCC1)C
InChI	1/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)/f/h21,23H
InChI_3D	1S/C20H27N7/c1-26(2)13-12-21-20-24-18(23-15-8-4-3-5-9-15)17-19(25-20)27(14-22-17)16-10-6-7-11-16/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,21,23,24,25)
AuxInfo	1/1/N:17,18,1,2,3,12,13,4,5,14,15,19,20,6,8,16,7,10,9,11,26,21,25,23,22,27,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14s15;;;;s19;d6s7;s9d11;d10s11;s6s9s16;s8s10;s11s19;s17s18s20;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-2.5944,-5.5161,0;-.8624,-5.5137,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-2.845,-5.0835,0;-2.3438,-5.9488,0;-3.0271,-5.7667,0;-1.1118,-5.9471,0;-.613,-5.0803,0;-.429,-5.7631,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;.433,1.25,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL102976_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102976_p0.sdf