CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102518_t1 (2665)

Formula C₁₃H₁₄N₆O₂

MW 286.29

InChIKey LXQDFGKWPJDZOK-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 1.19

logP 2.3639

PSA 124.96

MR 78.9125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.96169

PM7_Total_Energy_ev -3491.59116

PM7_Electronic_Energy_ev -23564.99615

PM7_Dipole_Debye 5.59679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 300.42

PM7_COSMO_Volue_cubic_ang 315.96

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 2.723982476635514

OPENEYE_Name 8-(3,4-dimethoxyphenyl)-7~{H}-purine-2,6-diamine

SMILES c1cc(c(cc1c2[nH]c3c(n2)nc(nc3N)N)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nc2c([nH]1)c(N)nc(n2)N

InChI 1/C13H14N6O2/c1-20-7-4-3-6(5-8(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/c1-20-7-4-3-6(5-8(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/F:m/rA:35nCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;s2;s3d6;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:3.919,-.1461,0;4.919,-.1417,0;3.9217,-1.8812,0;3.4178,-1.0114,0;.868,-.5079,0;5.423,-1.0114,0;4.9268,-1.8856,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.9191,-.1387,0;6.4282,-2.7494,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.4229,-1.007,0;5.4282,-2.7509,0;3.6684,.2865,0;5.1678,.2921,0;3.6711,-2.3139,0;6.485,.1093,0;7.3532,-.3868,0;7.1671,.2954,0;6.4274,-2.2494,0;6.4289,-3.2494,0;6.9282,-2.7486,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL102518_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102518_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102518_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102518_t1.sdf

Formula	C₁₃H₁₄N₆O₂
MW	286.29
InChIKey	LXQDFGKWPJDZOK-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	1.19
logP	2.3639
PSA	124.96
MR	78.9125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.96169
PM7_Total_Energy_ev	-3491.59116
PM7_Electronic_Energy_ev	-23564.99615
PM7_Dipole_Debye	5.59679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	300.42
PM7_COSMO_Volue_cubic_ang	315.96
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	2.723982476635514
OPENEYE_Name	8-(3,4-dimethoxyphenyl)-7~{H}-purine-2,6-diamine
SMILES	c1cc(c(cc1c2[nH]c3c(n2)nc(nc3N)N)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nc2c([nH]1)c(N)nc(n2)N
InChI	1/C13H14N6O2/c1-20-7-4-3-6(5-8(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/c1-20-7-4-3-6(5-8(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/F:m/rA:35nCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:d1;;s1d3;;s2;s3d6;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:3.919,-.1461,0;4.919,-.1417,0;3.9217,-1.8812,0;3.4178,-1.0114,0;.868,-.5079,0;5.423,-1.0114,0;4.9268,-1.8856,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.9191,-.1387,0;6.4282,-2.7494,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.4229,-1.007,0;5.4282,-2.7509,0;3.6684,.2865,0;5.1678,.2921,0;3.6711,-2.3139,0;6.485,.1093,0;7.3532,-.3868,0;7.1671,.2954,0;6.4274,-2.2494,0;6.4289,-3.2494,0;6.9282,-2.7486,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL102518_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102518_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102518_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102518_t1.sdf