CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108034 (8596)

Formula C₁₂H₁₅N₅

MW 229.28

InChIKey ZOKHSPWIQPJDME-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.1986

PSA 55.63

MR 65.6977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.98252

PM7_Total_Energy_ev -2604.98553

PM7_Electronic_Energy_ev -17394.39061

PM7_Dipole_Debye 2.5253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 263.6

PM7_COSMO_Volue_cubic_ang 279.34

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.4173178167757285

OPENEYE_Name 9-cyclobutyl-~{N}-cyclopropyl-purin-6-amine

SMILES c1nc2c(c(n1)NC3CC3)ncn2C4CCC4

Canonical_SMILES C1CC(C1)n1cnc2c1ncnc2NC1CC1

InChI 1/C12H15N5/c1-2-9(3-1)17-7-15-10-11(16-8-4-5-8)13-6-14-12(10)17/h6-9H,1-5H2,(H,13,14,16)/f/h16H

InChI_3D 1S/C12H15N5/c1-2-9(3-1)17-7-15-10-11(16-8-4-5-8)13-6-14-12(10)17/h6-9H,1-5H2,(H,13,14,16)

AuxInfo 1/1/N:6,7,8,9,10,1,2,12,11,3,5,4,14,13,15,17,16/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;;s9;s7s8;s9s10;d1s4;s1d5;d2s3;s2s4s11;s5s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6265,-4.1328,0;3.3176,-3.1817,0;2.6755,-4.4417,0;-.524,2.4417,0;-1.5089,2.2684,0;2.3665,-3.4907,0;-.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;3.781,-4.6083,0;4.1021,-3.9783,0;3.7931,-3.0272,0;3.1631,-2.7062,0;2.1999,-4.5962,0;2.83,-4.9173,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;1.891,-3.6452,0;-1.1877,1.1172,0;.433,1.25,0;

Duplicates CHEMBL108034

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108034.sdf

Formula	C₁₂H₁₅N₅
MW	229.28
InChIKey	ZOKHSPWIQPJDME-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.1986
PSA	55.63
MR	65.6977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.98252
PM7_Total_Energy_ev	-2604.98553
PM7_Electronic_Energy_ev	-17394.39061
PM7_Dipole_Debye	2.5253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	263.6
PM7_COSMO_Volue_cubic_ang	279.34
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.4173178167757285
OPENEYE_Name	9-cyclobutyl-~{N}-cyclopropyl-purin-6-amine
SMILES	c1nc2c(c(n1)NC3CC3)ncn2C4CCC4
Canonical_SMILES	C1CC(C1)n1cnc2c1ncnc2NC1CC1
InChI	1/C12H15N5/c1-2-9(3-1)17-7-15-10-11(16-8-4-5-8)13-6-14-12(10)17/h6-9H,1-5H2,(H,13,14,16)/f/h16H
InChI_3D	1S/C12H15N5/c1-2-9(3-1)17-7-15-10-11(16-8-4-5-8)13-6-14-12(10)17/h6-9H,1-5H2,(H,13,14,16)
AuxInfo	1/1/N:6,7,8,9,10,1,2,12,11,3,5,4,14,13,15,17,16/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;;s9;s7s8;s9s10;d1s4;s1d5;d2s3;s2s4s11;s5s12;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.6265,-4.1328,0;3.3176,-3.1817,0;2.6755,-4.4417,0;-.524,2.4417,0;-1.5089,2.2684,0;2.3665,-3.4907,0;-.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;3.781,-4.6083,0;4.1021,-3.9783,0;3.7931,-3.0272,0;3.1631,-2.7062,0;2.1999,-4.5962,0;2.83,-4.9173,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;1.891,-3.6452,0;-1.1877,1.1172,0;.433,1.25,0;
Duplicates	CHEMBL108034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108034.sdf