CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105323_t1 (5523)

Formula C₁₃H₁₄N₆O₂

MW 286.29

InChIKey CFTYJGDHKCKXBN-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 31.33276

PM7_Total_Energy_ev -3491.75516

PM7_Electronic_Energy_ev -23498.42324

PM7_Dipole_Debye 7.49213

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 303.38

PM7_COSMO_Volue_cubic_ang 321.44

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.6515

PM7_Electronigativity_ev 4.6515

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 2.8212872929977832

OPENEYE_Name 8-(3,5-dimethoxyphenyl)-7~{H}-purine-2,6-diamine

SMILES c1c(cc(cc1OC)OC)c2[nH]c3c(n2)nc(nc3N)N

Canonical_SMILES COc1cc(OC)cc(c1)c1nc2c([nH]1)c(N)nc(n2)N

InChI 1/C13H14N6O2/c1-20-7-3-6(4-8(5-7)21-2)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/c1-20-7-3-6(4-8(5-7)21-2)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:12,13,1,2,3,4,6,7,5,9,10,8,11,18,19,14,16,17,15,20,21/E:(1,2)(3,4)(7,8)(20,21)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d1s2;;s1d3;d2s3;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:3.9191,-1.8767,0;3.9216,-.1416,0;5.423,-1.0112,0;3.4178,-1.0114,0;.868,-.5079,0;4.9191,-1.881,0;4.9267,-.1371,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.4167,-2.7513,0;4.9292,1.595,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.4167,-2.7485,0;5.428,.7282,0;3.6685,-2.3094,0;3.6709,.291,0;5.923,-1.0134,0;6.4181,-2.2513,0;6.4153,-3.2513,0;6.9167,-2.7527,0;4.4958,1.3456,0;5.3625,1.8444,0;4.6798,2.0283,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL105323_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105323_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105323_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105323_t1.sdf

Formula	C₁₃H₁₄N₆O₂
MW	286.29
InChIKey	CFTYJGDHKCKXBN-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	31.33276
PM7_Total_Energy_ev	-3491.75516
PM7_Electronic_Energy_ev	-23498.42324
PM7_Dipole_Debye	7.49213
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	303.38
PM7_COSMO_Volue_cubic_ang	321.44
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.6515
PM7_Electronigativity_ev	4.6515
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	2.8212872929977832
OPENEYE_Name	8-(3,5-dimethoxyphenyl)-7~{H}-purine-2,6-diamine
SMILES	c1c(cc(cc1OC)OC)c2[nH]c3c(n2)nc(nc3N)N
Canonical_SMILES	COc1cc(OC)cc(c1)c1nc2c([nH]1)c(N)nc(n2)N
InChI	1/C13H14N6O2/c1-20-7-3-6(4-8(5-7)21-2)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/c1-20-7-3-6(4-8(5-7)21-2)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:12,13,1,2,3,4,6,7,5,9,10,8,11,18,19,14,16,17,15,20,21/E:(1,2)(3,4)(7,8)(20,21)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;;d1s2;;s1d3;d2s3;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:3.9191,-1.8767,0;3.9216,-.1416,0;5.423,-1.0112,0;3.4178,-1.0114,0;.868,-.5079,0;4.9191,-1.881,0;4.9267,-.1371,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.4167,-2.7513,0;4.9292,1.595,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.4167,-2.7485,0;5.428,.7282,0;3.6685,-2.3094,0;3.6709,.291,0;5.923,-1.0134,0;6.4181,-2.2513,0;6.4153,-3.2513,0;6.9167,-2.7527,0;4.4958,1.3456,0;5.3625,1.8444,0;4.6798,2.0283,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL105323_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105323_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105323_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105323_t1.sdf