CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105020_t0 (5222)

Formula C₁₃H₁₄N₆O₃

MW 302.29

InChIKey TWOVCAQBEASXFN-GULFZNRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 2.0695

PSA 145.19

MR 80.9355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.78749

PM7_Total_Energy_ev -3787.39282

PM7_Electronic_Energy_ev -25892.28812

PM7_Dipole_Debye 2.61189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 309.27

PM7_COSMO_Volue_cubic_ang 323.86

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 2.58313025102459

OPENEYE_Name 4-(2,6-diamino-9~{H}-purin-8-yl)-2,6-dimethoxy-phenol

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

Canonical_SMILES COc1cc(cc(c1O)OC)c1nc2c([nH]1)nc(nc2N)N

InChI 1/C13H14N6O3/c1-21-6-3-5(4-7(22-2)9(6)20)11-16-8-10(14)17-13(15)19-12(8)18-11/h3-4,20H,1-2H3,(H5,14,15,16,17,18,19)/f/h18H,14-15H2

InChI_3D 1S/C13H14N6O3/c1-21-6-3-5(4-7(22-2)9(6)20)11-16-8-10(14)17-13(15)19-12(8)18-11/h3-4,20H,1-2H3,(H5,14,15,16,17,18,19)

AuxInfo 1/1/N:12,13,1,2,3,5,6,4,7,9,10,8,11,18,19,14,16,17,15,20,21,22/E:(1,2)(3,4)(6,7)(21,22)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;d1s2;;s1;d2;d5s6;d4;s4;s3;;;;s4d10;s8d11;d9s11;s8s10;s9;s11;s7;s5s12;s6s13;s1;s2;s12;s12;s12;s13;s13;s13;s17;s18;s18;s19;s19;s20;/rC:3.9152,-.1439,0;3.9154,-1.8789,0;3.4178,-1.0114,0;.868,-.5079,0;4.9204,-.1439,0;4.9206,-1.8789,0;5.4282,-1.0113,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;4.9152,1.5882,0;6.418,-2.7492,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.4282,-1.0113,0;5.4178,.7237,0;5.418,-2.7463,0;3.6646,.2887,0;3.6647,-2.3116,0;4.483,1.3369,0;5.3475,1.8395,0;4.6639,2.0204,0;6.4195,-2.2492,0;6.4166,-3.2492,0;6.918,-2.7507,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.6782,-.5782,0;

Duplicates CHEMBL105020_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105020_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105020_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105020_t0.sdf

Formula	C₁₃H₁₄N₆O₃
MW	302.29
InChIKey	TWOVCAQBEASXFN-GULFZNRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	2.0695
PSA	145.19
MR	80.9355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.78749
PM7_Total_Energy_ev	-3787.39282
PM7_Electronic_Energy_ev	-25892.28812
PM7_Dipole_Debye	2.61189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	309.27
PM7_COSMO_Volue_cubic_ang	323.86
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	2.58313025102459
OPENEYE_Name	4-(2,6-diamino-9~{H}-purin-8-yl)-2,6-dimethoxy-phenol
SMILES	c1c(cc(c(c1OC)O)OC)c2nc3c([nH]2)nc(nc3N)N
Canonical_SMILES	COc1cc(cc(c1O)OC)c1nc2c([nH]1)nc(nc2N)N
InChI	1/C13H14N6O3/c1-21-6-3-5(4-7(22-2)9(6)20)11-16-8-10(14)17-13(15)19-12(8)18-11/h3-4,20H,1-2H3,(H5,14,15,16,17,18,19)/f/h18H,14-15H2
InChI_3D	1S/C13H14N6O3/c1-21-6-3-5(4-7(22-2)9(6)20)11-16-8-10(14)17-13(15)19-12(8)18-11/h3-4,20H,1-2H3,(H5,14,15,16,17,18,19)
AuxInfo	1/1/N:12,13,1,2,3,5,6,4,7,9,10,8,11,18,19,14,16,17,15,20,21,22/E:(1,2)(3,4)(6,7)(21,22)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHH/rB:;d1s2;;s1;d2;d5s6;d4;s4;s3;;;;s4d10;s8d11;d9s11;s8s10;s9;s11;s7;s5s12;s6s13;s1;s2;s12;s12;s12;s13;s13;s13;s17;s18;s18;s19;s19;s20;/rC:3.9152,-.1439,0;3.9154,-1.8789,0;3.4178,-1.0114,0;.868,-.5079,0;4.9204,-.1439,0;4.9206,-1.8789,0;5.4282,-1.0113,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;4.9152,1.5882,0;6.418,-2.7492,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;6.4282,-1.0113,0;5.4178,.7237,0;5.418,-2.7463,0;3.6646,.2887,0;3.6647,-2.3116,0;4.483,1.3369,0;5.3475,1.8395,0;4.6639,2.0204,0;6.4195,-2.2492,0;6.4166,-3.2492,0;6.918,-2.7507,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;6.6782,-.5782,0;
Duplicates	CHEMBL105020_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105020_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105020_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105020_t0.sdf