CompChem-Database: details for selected entry

CHEMBL101651_t0 (1765)

FormulaC14H15N5O
MW269.31
InChIKeyVZTHIVFIPCEWJI-SSSUMJSJNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms35
Number_Heavy_Atoms20
Number_Rings3
Number_Bonds37
Rotat_Bonds5
Unbranched_Chain3
Chiral_Centers0
ONatoms6
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors3
Lipinski_HB_Donors3
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1.81
logP2.8276
PSA86.72
MR77.8304
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol55.44432
PM7_Total_Energy_ev-3147.07658
PM7_Electronic_Energy_ev-21037.3651
PM7_Dipole_Debye4.33674
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.404
PM7_LUMO_Energy_ev-0.88
PM7_COSMO_Area_square_ang299.25
PM7_COSMO_Volue_cubic_ang315.32
PM7_Electron_Affinity_ev0.88
PM7_Ionization_Energy_ev8.404
PM7_Energy_Gap_ev7.524
PM7_Global_Hardness_ev3.762
PM7_Global_Softness_ev0.2658160552897395
PM7_Chemical_Potential_ev-4.642
PM7_Electronigativity_ev4.642
PM7_Back_Donation_Energy_ev-0.9405
PM7_Electrophilicity_ev2.863923976608187
OPENEYE_Name2-(4-propylanilino)-7~{H}-purin-6-ol
SMILESc1cc(ccc1CCC)Nc2nc3c(c(n2)O)[nH]cn3
Canonical_SMILESCCCc1ccc(cc1)Nc1nc(O)c2c(n1)nc[nH]2
InChI1/C14H15N5O/c1-2-3-9-4-6-10(7-5-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h4-8H,2-3H2,1H3,(H3,15,16,17,18,19,20)/f/h15,17,20H
InChI_3D1S/C14H15N5O/c1-2-3-9-4-6-10(7-5-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h4-8H,2-3H2,1H3,(H3,15,16,17,18,19,20)
AuxInfo1/1/N:12,14,13,1,2,3,4,5,6,8,7,9,10,11,18,15,19,16,17,20/E:(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s6;s12s13;d5s9;s9d11;d10s11;s5s7;s8s11;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s18;s19;s20;/rC:-3.4786,-.0096,0;-4.344,-1.5134,0;-2.6074,-.511,0;-3.4728,-2.0148,0;2.4178,-1.0115,0;-4.3425,-.5134,0;.868,-.5079,0;-2.6,-1.5161,0;.868,-1.515,0;;-.868,-1.5137,0;-6.9427,.983,0;-5.2092,-.0146,0;-6.076,.4842,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;0,1,0;-3.48,.4904,0;-4.777,-1.7634,0;-2.1755,-.2591,0;-3.4736,-2.5148,0;2.9178,-1.0115,0;-7.1921,.5496,0;-6.6933,1.4163,0;-7.3761,1.2324,0;-5.4586,-.4479,0;-4.9598,.4188,0;-5.8266,.9176,0;-6.3254,.0508,0;1.9803,.2786,0;-1.7326,-2.5149,0;-.433,1.25,0;
DuplicatesCHEMBL101651_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101651_t0.sdf