CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108484 (9082)

Formula C₁₁H₁₇N₅

MW 219.29

InChIKey CLMIITQJORHFAN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

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 1.81

logP 1.6473

PSA 46.84

MR 65.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.77394

PM7_Total_Energy_ev -2511.16557

PM7_Electronic_Energy_ev -17263.42268

PM7_Dipole_Debye 2.31931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 249.96

PM7_COSMO_Volue_cubic_ang 275.03

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.168

PM7_Electronigativity_ev 4.168

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.111354399611084

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

SMILES c1nc2c(c(n1)N(C)C)ncn2C(C)(C)C

Canonical_SMILES CN(c1ncnc2c1ncn2C(C)(C)C)C

InChI 1/C11H17N5/c1-11(2,3)16-7-14-8-9(15(4)5)12-6-13-10(8)16/h6-7H,1-5H3

InChI_3D 1S/C11H17N5/c1-11(2,3)16-7-14-8-9(15(4)5)12-6-13-10(8)16/h6-7H,1-5H3

AuxInfo 1/0/N:6,7,8,9,10,1,2,3,5,4,11,13,12,14,16,15/E:(1,2,3)(4,5)/rA:33nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6s7s8;d1s4;s1d5;d2s3;s2s4s11;s5s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.6755,-4.4417,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-.866,1.5,0;2.3665,-3.4907,0;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;3.151,-4.2873,0;2.1999,-4.5962,0;2.83,-4.9173,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;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 CHEMBL108484

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108484.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108484.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108484.sdf

Formula	C₁₁H₁₇N₅
MW	219.29
InChIKey	CLMIITQJORHFAN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
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	1.81
logP	1.6473
PSA	46.84
MR	65.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.77394
PM7_Total_Energy_ev	-2511.16557
PM7_Electronic_Energy_ev	-17263.42268
PM7_Dipole_Debye	2.31931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	249.96
PM7_COSMO_Volue_cubic_ang	275.03
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.168
PM7_Electronigativity_ev	4.168
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.111354399611084
OPENEYE_Name	9-~{tert}-butyl-~{N},~{N}-dimethyl-purin-6-amine
SMILES	c1nc2c(c(n1)N(C)C)ncn2C(C)(C)C
Canonical_SMILES	CN(c1ncnc2c1ncn2C(C)(C)C)C
InChI	1/C11H17N5/c1-11(2,3)16-7-14-8-9(15(4)5)12-6-13-10(8)16/h6-7H,1-5H3
InChI_3D	1S/C11H17N5/c1-11(2,3)16-7-14-8-9(15(4)5)12-6-13-10(8)16/h6-7H,1-5H3
AuxInfo	1/0/N:6,7,8,9,10,1,2,3,5,4,11,13,12,14,16,15/E:(1,2,3)(4,5)/rA:33nCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;;;s6s7s8;d1s4;s1d5;d2s3;s2s4s11;s5s9s10;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.6755,-4.4417,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-.866,1.5,0;2.3665,-3.4907,0;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;3.151,-4.2873,0;2.1999,-4.5962,0;2.83,-4.9173,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;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	CHEMBL108484
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108484.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108484.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108484.sdf