CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108136 (8697)

Formula C₁₁H₁₅N₅

MW 217.27

InChIKey BOFURWWYYDRARO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 33

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 1.54

logP 1.6173

PSA 46.84

MR 63.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.15494

PM7_Total_Energy_ev -2482.96339

PM7_Electronic_Energy_ev -16514.83193

PM7_Dipole_Debye 2.27139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 246.55

PM7_COSMO_Volue_cubic_ang 263.31

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -4.201

PM7_Electronigativity_ev 4.201

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 2.1417962378640776

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

SMILES c1nc2c(c(n1)N(C)C)ncn2C3CCC3

Canonical_SMILES CN(c1ncnc2c1ncn2C1CCC1)C

InChI 1/C11H15N5/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)8-4-3-5-8/h6-8H,3-5H2,1-2H3

InChI_3D 1S/C11H15N5/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)8-4-3-5-8/h6-8H,3-5H2,1-2H3

AuxInfo 1/0/N:10,11,6,7,8,1,2,9,3,5,4,13,12,14,16,15/E:(1,2)(4,5)/rA:31nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7s8;;;d1s4;s1d5;d2s3;s2s4s9;s5s10s11;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/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;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;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;1.891,-3.6452,0;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 CHEMBL108136

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108136.sdf

Formula	C₁₁H₁₅N₅
MW	217.27
InChIKey	BOFURWWYYDRARO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	33
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	1.54
logP	1.6173
PSA	46.84
MR	63.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.15494
PM7_Total_Energy_ev	-2482.96339
PM7_Electronic_Energy_ev	-16514.83193
PM7_Dipole_Debye	2.27139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	246.55
PM7_COSMO_Volue_cubic_ang	263.31
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-4.201
PM7_Electronigativity_ev	4.201
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	2.1417962378640776
OPENEYE_Name	9-cyclobutyl-~{N},~{N}-dimethyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C)C)ncn2C3CCC3
Canonical_SMILES	CN(c1ncnc2c1ncn2C1CCC1)C
InChI	1/C11H15N5/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)8-4-3-5-8/h6-8H,3-5H2,1-2H3
InChI_3D	1S/C11H15N5/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)8-4-3-5-8/h6-8H,3-5H2,1-2H3
AuxInfo	1/0/N:10,11,6,7,8,1,2,9,3,5,4,13,12,14,16,15/E:(1,2)(4,5)/rA:31nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7s8;;;d1s4;s1d5;d2s3;s2s4s9;s5s10s11;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;/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;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;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;1.891,-3.6452,0;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	CHEMBL108136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108136.sdf