CHEMBL101651_t0 (1765) |
Formula | C14H15N5O |
MW | 269.31 |
InChIKey | VZTHIVFIPCEWJI-SSSUMJSJNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 35 |
Number_Heavy_Atoms | 20 |
Number_Rings | 3 |
Number_Bonds | 37 |
Rotat_Bonds | 5 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.81 |
logP | 2.8276 |
PSA | 86.72 |
MR | 77.8304 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 55.44432 |
PM7_Total_Energy_ev | -3147.07658 |
PM7_Electronic_Energy_ev | -21037.3651 |
PM7_Dipole_Debye | 4.33674 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.404 |
PM7_LUMO_Energy_ev | -0.88 |
PM7_COSMO_Area_square_ang | 299.25 |
PM7_COSMO_Volue_cubic_ang | 315.32 |
PM7_Electron_Affinity_ev | 0.88 |
PM7_Ionization_Energy_ev | 8.404 |
PM7_Energy_Gap_ev | 7.524 |
PM7_Global_Hardness_ev | 3.762 |
PM7_Global_Softness_ev | 0.2658160552897395 |
PM7_Chemical_Potential_ev | -4.642 |
PM7_Electronigativity_ev | 4.642 |
PM7_Back_Donation_Energy_ev | -0.9405 |
PM7_Electrophilicity_ev | 2.863923976608187 |
OPENEYE_Name | 2-(4-propylanilino)-7~{H}-purin-6-ol |
SMILES | c1cc(ccc1CCC)Nc2nc3c(c(n2)O)[nH]cn3 |
Canonical_SMILES | CCCc1ccc(cc1)Nc1nc(O)c2c(n1)nc[nH]2 |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | CHEMBL101651_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 |