CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109078 (9732)

Formula C₁₃H₁₉N₅

MW 245.33

InChIKey LYZLYCYXPOOKPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.3975

PSA 46.84

MR 72.713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.4857

PM7_Total_Energy_ev -2783.88263

PM7_Electronic_Energy_ev -20073.02537

PM7_Dipole_Debye 2.45075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.076

PM7_COSMO_Area_square_ang 275.92

PM7_COSMO_Volue_cubic_ang 302.53

PM7_Electron_Affinity_ev 0.076

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.194

PM7_Electronigativity_ev 4.194

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.135701311316173

OPENEYE_Name 9-cyclohexyl-~{N},~{N}-dimethyl-purin-6-amine

SMILES c1nc2c(c(n1)N(C)C)ncn2C3CCCCC3

Canonical_SMILES CN(c1ncnc2c1ncn2C1CCCCC1)C

InChI 1/C13H19N5/c1-17(2)12-11-13(15-8-14-12)18(9-16-11)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3

InChI_3D 1S/C13H19N5/c1-17(2)12-11-13(15-8-14-12)18(9-16-11)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3

AuxInfo 1/0/N:12,13,6,7,8,9,10,1,2,11,3,5,4,15,14,16,18,17/E:(1,2)(4,5)(6,7)/rA:37nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s9s10;;;d1s4;s1d5;d2s3;s2s4s11;s5s12s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.6096,-5.3532,0;.9933,-4.5657,0;2.6006,-5.2189,0;1.3717,-3.6344,0;2.979,-4.2876,0;2.3665,-3.4907,0;.866,1.5,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7627,-5.8292,0;1.1679,-5.5874,0;.6587,-4.9372,0;.5695,-4.3003,0;3.0894,-5.3243,0;2.5812,-5.7185,0;.8826,-3.5305,0;1.3882,-3.1347,0;3.3158,-3.918,0;3.402,-4.5543,0;2.8089,-3.2577,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;

Duplicates CHEMBL109078

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109078.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109078.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109078.sdf

Formula	C₁₃H₁₉N₅
MW	245.33
InChIKey	LYZLYCYXPOOKPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.3975
PSA	46.84
MR	72.713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.4857
PM7_Total_Energy_ev	-2783.88263
PM7_Electronic_Energy_ev	-20073.02537
PM7_Dipole_Debye	2.45075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.076
PM7_COSMO_Area_square_ang	275.92
PM7_COSMO_Volue_cubic_ang	302.53
PM7_Electron_Affinity_ev	0.076
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.194
PM7_Electronigativity_ev	4.194
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.135701311316173
OPENEYE_Name	9-cyclohexyl-~{N},~{N}-dimethyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C)C)ncn2C3CCCCC3
Canonical_SMILES	CN(c1ncnc2c1ncn2C1CCCCC1)C
InChI	1/C13H19N5/c1-17(2)12-11-13(15-8-14-12)18(9-16-11)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3
InChI_3D	1S/C13H19N5/c1-17(2)12-11-13(15-8-14-12)18(9-16-11)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3
AuxInfo	1/0/N:12,13,6,7,8,9,10,1,2,11,3,5,4,15,14,16,18,17/E:(1,2)(4,5)(6,7)/rA:37nCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;s9s10;;;d1s4;s1d5;d2s3;s2s4s11;s5s12s13;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.6096,-5.3532,0;.9933,-4.5657,0;2.6006,-5.2189,0;1.3717,-3.6344,0;2.979,-4.2876,0;2.3665,-3.4907,0;.866,1.5,0;-.866,1.5,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7627,-5.8292,0;1.1679,-5.5874,0;.6587,-4.9372,0;.5695,-4.3003,0;3.0894,-5.3243,0;2.5812,-5.7185,0;.8826,-3.5305,0;1.3882,-3.1347,0;3.3158,-3.918,0;3.402,-4.5543,0;2.8089,-3.2577,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;
Duplicates	CHEMBL109078
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109078.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109078.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109078.sdf