CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102303_t1 (2451)

Formula C₁₂H₁₂N₆

MW 240.27

InChIKey AFWYNOWVYKOMGZ-FVKRIWGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.2705

PSA 106.5

MR 69.9455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.84007

PM7_Total_Energy_ev -2752.045

PM7_Electronic_Energy_ev -17946.1439

PM7_Dipole_Debye 6.9902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 262.27

PM7_COSMO_Volue_cubic_ang 277.78

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.3694795793592567

OPENEYE_Name 8-benzyl-7~{H}-purine-2,6-diamine

SMILES c1ccc(cc1)Cc2[nH]c3c(n2)nc(nc3N)N

Canonical_SMILES Nc1nc2nc([nH]c2c(n1)N)Cc1ccccc1

InChI 1/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)/f/h15H,13-14H2

InChI_3D 1S/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,12,6,10,7,9,8,11,17,18,13,16,15,14/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s10;s7s10;s8d11;d9s11;s8d10;s9;s11;s1;s2;s3;s4;s5;s12;s12;s13;s17;s17;s18;s18;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL102303_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t1.sdf

Formula	C₁₂H₁₂N₆
MW	240.27
InChIKey	AFWYNOWVYKOMGZ-FVKRIWGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.2705
PSA	106.5
MR	69.9455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.84007
PM7_Total_Energy_ev	-2752.045
PM7_Electronic_Energy_ev	-17946.1439
PM7_Dipole_Debye	6.9902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	262.27
PM7_COSMO_Volue_cubic_ang	277.78
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.3694795793592567
OPENEYE_Name	8-benzyl-7~{H}-purine-2,6-diamine
SMILES	c1ccc(cc1)Cc2[nH]c3c(n2)nc(nc3N)N
Canonical_SMILES	Nc1nc2nc([nH]c2c(n1)N)Cc1ccccc1
InChI	1/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)/f/h15H,13-14H2
InChI_3D	1S/C12H12N6/c13-10-9-11(18-12(14)17-10)16-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H5,13,14,15,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,12,6,10,7,9,8,11,17,18,13,16,15,14/E:(2,3)(4,5)/F:m/E:m/rA:30nCCCCCCCCCCCCNNNNNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s10;s7s10;s8d11;d9s11;s8d10;s9;s11;s1;s2;s3;s4;s5;s12;s12;s13;s17;s17;s18;s18;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;3.4178,-1.0114,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL102303_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102303_t1.sdf