CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106070_t1 (6365)

Formula C₁₃H₁₄N₆O₂

MW 286.29

InChIKey FFAMOOJMNMXIFW-CTZFTVOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.3639

PSA 124.96

MR 78.9125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.15485

PM7_Total_Energy_ev -3491.66746

PM7_Electronic_Energy_ev -23950.10451

PM7_Dipole_Debye 8.79672

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 299.54

PM7_COSMO_Volue_cubic_ang 320.27

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.71944010727056

OPENEYE_Name 8-(2,5-dimethoxyphenyl)-7~{H}-purine-2,6-diamine

SMILES c1cc(c(cc1OC)c2[nH]c3c(n2)nc(nc3N)N)OC

Canonical_SMILES COc1ccc(cc1c1nc2c([nH]1)c(N)nc(n2)N)OC

InChI 1/C13H14N6O2/c1-20-6-3-4-8(21-2)7(5-6)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-5H,1-2H3,(H5,14,15,16,17,18,19)/f/h16H,14-15H2

InChI_3D 1S/C13H14N6O2/c1-20-6-3-4-8(21-2)7(5-6)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-5H,1-2H3,(H5,14,15,16,17,18,19)

AuxInfo 1/1/N:12,13,1,2,3,6,4,7,5,9,10,8,11,18,19,14,16,17,15,20,21/F:m/rA:35nCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;s4;;;;s5s10;s8d11;d9s11;s8d10;s9;s11;s6s12;s7s13;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s18;s18;s19;s19;/rC:5.4229,-1.0203,0;4.9229,-.1483,0;3.9179,-1.8834,0;3.4178,-1.0114,0;.868,-.5079,0;4.9179,-1.8834,0;3.9178,-.1395,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;4.9129,-3.6155,0;3.9228,1.5926,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.4154,-2.7509,0;3.4203,.728,0;5.9229,-1.0224,0;5.1754,.2833,0;3.6673,-2.3161,0;5.3452,-3.8667,0;4.4806,-3.3642,0;4.6616,-4.0477,0;4.3551,1.3413,0;3.4905,1.8438,0;4.174,2.0249,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL106070_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106070_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106070_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106070_t1.sdf

Formula	C₁₃H₁₄N₆O₂
MW	286.29
InChIKey	FFAMOOJMNMXIFW-CTZFTVOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.3639
PSA	124.96
MR	78.9125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.15485
PM7_Total_Energy_ev	-3491.66746
PM7_Electronic_Energy_ev	-23950.10451
PM7_Dipole_Debye	8.79672
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	299.54
PM7_COSMO_Volue_cubic_ang	320.27
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.71944010727056
OPENEYE_Name	8-(2,5-dimethoxyphenyl)-7~{H}-purine-2,6-diamine
SMILES	c1cc(c(cc1OC)c2[nH]c3c(n2)nc(nc3N)N)OC
Canonical_SMILES	COc1ccc(cc1c1nc2c([nH]1)c(N)nc(n2)N)OC
InChI	1/C13H14N6O2/c1-20-6-3-4-8(21-2)7(5-6)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-5H,1-2H3,(H5,14,15,16,17,18,19)/f/h16H,14-15H2
InChI_3D	1S/C13H14N6O2/c1-20-6-3-4-8(21-2)7(5-6)11-16-9-10(14)17-13(15)19-12(9)18-11/h3-5H,1-2H3,(H5,14,15,16,17,18,19)
AuxInfo	1/1/N:12,13,1,2,3,6,4,7,5,9,10,8,11,18,19,14,16,17,15,20,21/F:m/rA:35nCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;;s3;;s1d3;s2d4;d5;s5;s4;;;;s5s10;s8d11;d9s11;s8d10;s9;s11;s6s12;s7s13;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s18;s18;s19;s19;/rC:5.4229,-1.0203,0;4.9229,-.1483,0;3.9179,-1.8834,0;3.4178,-1.0114,0;.868,-.5079,0;4.9179,-1.8834,0;3.9178,-.1395,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;4.9129,-3.6155,0;3.9228,1.5926,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.4154,-2.7509,0;3.4203,.728,0;5.9229,-1.0224,0;5.1754,.2833,0;3.6673,-2.3161,0;5.3452,-3.8667,0;4.4806,-3.3642,0;4.6616,-4.0477,0;4.3551,1.3413,0;3.4905,1.8438,0;4.174,2.0249,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL106070_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106070_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106070_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106070_t1.sdf