CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109156 (9816)

Formula C₁₁H₁₅N₅

MW 217.27

InChIKey VVEHPZBQBATSMK-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 3

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 1.26

logP 1.3023

PSA 46.84

MR 63.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.69617

PM7_Total_Energy_ev -2482.81316

PM7_Electronic_Energy_ev -16345.91937

PM7_Dipole_Debye 2.33859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.117

PM7_COSMO_Area_square_ang 251.96

PM7_COSMO_Volue_cubic_ang 270.02

PM7_Electron_Affinity_ev 0.117

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.235

PM7_Electronigativity_ev 4.235

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.17766209324915

OPENEYE_Name 9-(cyclopropylmethyl)-~{N},~{N}-dimethyl-purin-6-amine

SMILES c1nc2c(c(n1)N(C)C)ncn2CC3CC3

Canonical_SMILES CN(c1ncnc2c1ncn2CC1CC1)C

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

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

AuxInfo 1/0/N:9,10,6,7,11,1,2,8,3,5,4,13,12,14,16,15/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s8;d1s4;s1d5;d2s3;s2s4s11;s5s9s10;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;.866,1.5,0;-.866,1.5,0;2.1348,-2.7774,0;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;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;3.1707,-4.3725,0;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;1.6592,-2.9319,0;2.6103,-2.6229,0;

Duplicates CHEMBL109156

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109156.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109156.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109156.sdf

Formula	C₁₁H₁₅N₅
MW	217.27
InChIKey	VVEHPZBQBATSMK-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	3
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	1.26
logP	1.3023
PSA	46.84
MR	63.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.69617
PM7_Total_Energy_ev	-2482.81316
PM7_Electronic_Energy_ev	-16345.91937
PM7_Dipole_Debye	2.33859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.117
PM7_COSMO_Area_square_ang	251.96
PM7_COSMO_Volue_cubic_ang	270.02
PM7_Electron_Affinity_ev	0.117
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.235
PM7_Electronigativity_ev	4.235
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.17766209324915
OPENEYE_Name	9-(cyclopropylmethyl)-~{N},~{N}-dimethyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C)C)ncn2CC3CC3
Canonical_SMILES	CN(c1ncnc2c1ncn2CC1CC1)C
InChI	1/C11H15N5/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)5-8-3-4-8/h6-8H,3-5H2,1-2H3
InChI_3D	1S/C11H15N5/c1-15(2)10-9-11(13-6-12-10)16(7-14-9)5-8-3-4-8/h6-8H,3-5H2,1-2H3
AuxInfo	1/0/N:9,10,6,7,11,1,2,8,3,5,4,13,12,14,16,15/E:(1,2)(3,4)/rA:31nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6s7;;;s8;d1s4;s1d5;d2s3;s2s4s11;s5s9s10;s1;s2;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;1.7912,-4.9127,0;2.639,-5.443,0;2.6755,-4.4417,0;.866,1.5,0;-.866,1.5,0;2.1348,-2.7774,0;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;1.4566,-5.2843,0;1.4832,-4.5188,0;3.128,-5.5475,0;2.4513,-5.9064,0;3.1707,-4.3725,0;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;1.6592,-2.9319,0;2.6103,-2.6229,0;
Duplicates	CHEMBL109156
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109156.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109156.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109156.sdf