CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105523_t0 (5730)

Formula C₁₄H₁₆N₆O₃

MW 316.32

InChIKey RPTOJQVHIPKIRX-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 1.05

logP 2.3725

PSA 134.19

MR 85.4045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.74819

PM7_Total_Energy_ev -3936.79185

PM7_Electronic_Energy_ev -28366.46887

PM7_Dipole_Debye 3.11181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 322.96

PM7_COSMO_Volue_cubic_ang 350.9

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 2.4653322524720687

OPENEYE_Name 8-(2,4,5-trimethoxyphenyl)-9~{H}-purine-2,6-diamine

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

Canonical_SMILES COc1cc(OC)c(cc1c1nc2c([nH]1)nc(nc2N)N)OC

InChI 1/C14H16N6O3/c1-21-7-5-9(23-3)8(22-2)4-6(7)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/c1-21-7-5-9(23-3)8(22-2)4-6(7)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:13,12,14,1,2,3,6,5,7,4,9,10,8,11,19,20,15,17,18,16,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s3;s2d5;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:3.9152,-.1439,0;4.9206,-1.8789,0;3.4178,-1.0114,0;.868,-.5079,0;4.9204,-.1439,0;3.9154,-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;3.9129,-3.611,0;6.9282,-.1452,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.4178,.7237,0;3.4141,-2.7442,0;6.4282,-1.0113,0;3.6646,.2887,0;5.1693,-2.3126,0;4.483,1.3369,0;5.3475,1.8395,0;4.6639,2.0204,0;4.3463,-3.3616,0;3.4796,-3.8604,0;4.1623,-4.0443,0;6.4951,.1048,0;7.1781,.2878,0;7.3612,-.3952,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL105523_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105523_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105523_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105523_t0.sdf

Formula	C₁₄H₁₆N₆O₃
MW	316.32
InChIKey	RPTOJQVHIPKIRX-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	1.05
logP	2.3725
PSA	134.19
MR	85.4045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.74819
PM7_Total_Energy_ev	-3936.79185
PM7_Electronic_Energy_ev	-28366.46887
PM7_Dipole_Debye	3.11181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	322.96
PM7_COSMO_Volue_cubic_ang	350.9
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	2.4653322524720687
OPENEYE_Name	8-(2,4,5-trimethoxyphenyl)-9~{H}-purine-2,6-diamine
SMILES	c1c(c(cc(c1OC)OC)OC)c2nc3c([nH]2)nc(nc3N)N
Canonical_SMILES	COc1cc(OC)c(cc1c1nc2c([nH]1)nc(nc2N)N)OC
InChI	1/C14H16N6O3/c1-21-7-5-9(23-3)8(22-2)4-6(7)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/c1-21-7-5-9(23-3)8(22-2)4-6(7)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:13,12,14,1,2,3,6,5,7,4,9,10,8,11,19,20,15,17,18,16,22,21,23/F:m/rA:39nCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;d1;;s1;d2s3;s2d5;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:3.9152,-.1439,0;4.9206,-1.8789,0;3.4178,-1.0114,0;.868,-.5079,0;4.9204,-.1439,0;3.9154,-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;3.9129,-3.611,0;6.9282,-.1452,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;5.4178,.7237,0;3.4141,-2.7442,0;6.4282,-1.0113,0;3.6646,.2887,0;5.1693,-2.3126,0;4.483,1.3369,0;5.3475,1.8395,0;4.6639,2.0204,0;4.3463,-3.3616,0;3.4796,-3.8604,0;4.1623,-4.0443,0;6.4951,.1048,0;7.1781,.2878,0;7.3612,-.3952,0;1.9803,-2.3018,0;-.433,1.25,0;.433,1.25,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL105523_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105523_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105523_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105523_t0.sdf