CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103474_t0 (3578)

Formula C₁₄H₁₆N₆O₃

MW 316.32

InChIKey DGDMBWNOPVGWKG-RFKCYESCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 2.3725

PSA 134.19

MR 85.4045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.64635

PM7_Total_Energy_ev -3937.00545

PM7_Electronic_Energy_ev -28804.47142

PM7_Dipole_Debye 3.15774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 320.91

PM7_COSMO_Volue_cubic_ang 354.65

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.315

PM7_Electronigativity_ev 4.315

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.3901444159178435

OPENEYE_Name 8-(2,4,6-trimethoxyphenyl)-9~{H}-purine-2,6-diamine

SMILES c1c(cc(c(c1OC)c2nc3c([nH]2)nc(nc3N)N)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1c1nc2c([nH]1)nc(nc2N)N)OC

InChI 1/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)/f/h19H,15-16H2

InChI_3D 1S/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)

AuxInfo 1/1/N:12,13,14,1,2,5,6,7,3,4,9,10,8,11,19,20,15,17,18,16,21,22,23/E:(2,3)(4,5)(7,8)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4;s4;s3;;;;;s4d10;s8d11;d9s11;s8s10;s9;s11;s5s12;s6s13;s7s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s19;s20;s20;/rC:4.9178,-.1393,0;4.923,-1.8744,0;3.4178,-1.0114,0;.868,-.5079,0;5.4229,-1.0024,0;3.9178,-.1394,0;3.9179,-1.8834,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.9191,-.1297,0;3.9151,1.5926,0;3.9231,-3.6154,0;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,-.9979,0;3.4164,.7258,0;3.4205,-2.7509,0;5.1665,.2945,0;5.1755,-2.3059,0;6.4849,.1184,0;7.3532,-.3777,0;7.1671,.3045,0;4.3485,1.3433,0;3.4817,1.842,0;4.1644,2.026,0;4.3553,-3.3641,0;3.4908,-3.8667,0;4.1744,-4.0477,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL103474_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t0.sdf

Formula	C₁₄H₁₆N₆O₃
MW	316.32
InChIKey	DGDMBWNOPVGWKG-RFKCYESCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	2.3725
PSA	134.19
MR	85.4045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.64635
PM7_Total_Energy_ev	-3937.00545
PM7_Electronic_Energy_ev	-28804.47142
PM7_Dipole_Debye	3.15774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	320.91
PM7_COSMO_Volue_cubic_ang	354.65
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.315
PM7_Electronigativity_ev	4.315
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.3901444159178435
OPENEYE_Name	8-(2,4,6-trimethoxyphenyl)-9~{H}-purine-2,6-diamine
SMILES	c1c(cc(c(c1OC)c2nc3c([nH]2)nc(nc3N)N)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1c1nc2c([nH]1)nc(nc2N)N)OC
InChI	1/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)/f/h19H,15-16H2
InChI_3D	1S/C14H16N6O3/c1-21-6-4-7(22-2)9(8(5-6)23-3)12-17-10-11(15)18-14(16)20-13(10)19-12/h4-5H,1-3H3,(H5,15,16,17,18,19,20)
AuxInfo	1/1/N:12,13,14,1,2,5,6,7,3,4,9,10,8,11,19,20,15,17,18,16,21,22,23/E:(2,3)(4,5)(7,8)(22,23)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1d3;d2s3;d4;s4;s3;;;;;s4d10;s8d11;d9s11;s8s10;s9;s11;s5s12;s6s13;s7s14;s1;s2;s12;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s19;s20;s20;/rC:4.9178,-.1393,0;4.923,-1.8744,0;3.4178,-1.0114,0;.868,-.5079,0;5.4229,-1.0024,0;3.9178,-.1394,0;3.9179,-1.8834,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;6.9191,-.1297,0;3.9151,1.5926,0;3.9231,-3.6154,0;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,-.9979,0;3.4164,.7258,0;3.4205,-2.7509,0;5.1665,.2945,0;5.1755,-2.3059,0;6.4849,.1184,0;7.3532,-.3777,0;7.1671,.3045,0;4.3485,1.3433,0;3.4817,1.842,0;4.1644,2.026,0;4.3553,-3.3641,0;3.4908,-3.8667,0;4.1744,-4.0477,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL103474_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103474_t0.sdf