CHEMBL5199667_t0 (2542652) |
Formula | C19H15FN8 |
MW | 374.38 |
InChIKey | VBKVTRMFUFDLJN-DXAUXPAJNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 43 |
Number_Heavy_Atoms | 28 |
Number_Rings | 5 |
Number_Bonds | 47 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 8 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 8 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.54 |
logP | 3.472 |
PSA | 97.2 |
MR | 102.664 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 133.30741 |
PM7_Total_Energy_ev | -4488.69096 |
PM7_Electronic_Energy_ev | -35325.80014 |
PM7_Dipole_Debye | 3.34942 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.838 |
PM7_LUMO_Energy_ev | -1.095 |
PM7_COSMO_Area_square_ang | 368.16 |
PM7_COSMO_Volue_cubic_ang | 418.06 |
PM7_Electron_Affinity_ev | 1.095 |
PM7_Ionization_Energy_ev | 8.838 |
PM7_Energy_Gap_ev | 7.743 |
PM7_Global_Hardness_ev | 3.8715 |
PM7_Global_Softness_ev | 0.2582978173834431 |
PM7_Chemical_Potential_ev | -4.9665 |
PM7_Electronigativity_ev | 4.9665 |
PM7_Back_Donation_Energy_ev | -0.967875 |
PM7_Electrophilicity_ev | 3.1856027702440914 |
OPENEYE_Name | ~{N}-[(1~{S})-1-[5-fluoro-1-(3-pyridyl)indazol-3-yl]ethyl]-9~{H}-purin-6-amine |
SMILES | c1cc(cnc1)n2c3ccc(cc3c(n2)C(C)Nc4c5c(ncn4)[nH]cn5)F |
Canonical_SMILES | Fc1ccc2c(c1)c(nn2c1cccnc1)[C@@H](Nc1ncnc2c1nc[nH]2)C |
InChI | 1/C19H15FN8/c1-11(26-19-17-18(23-9-22-17)24-10-25-19)16-14-7-12(20)4-5-15(14)28(27-16)13-3-2-6-21-8-13/h2-11H,1H3,(H2,22,23,24,25,26)/f/h23,26H |
InChI_3D | 1S/C19H15FN8/c1-11(26-19-17-18(23-9-22-17)24-10-25-19)16-14-7-12(20)4-5-15(14)28(27-16)13-3-2-6-21-8-13/h2-11H,1H3,(H2,22,23,24,25,26)/t11-/m0/s1 |
AuxInfo | 1/1/N:18,1,3,4,2,6,5,7,9,8,19,14,13,10,12,15,11,16,17,28,20,23,25,21,22,27,24,26/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNNNNNNNFHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;;;s5;;s2d10;s3d7;s4d5;s10;d11;s11;;s15s18;d6s7;d8s16;s8d17;d9s11;d15;s9s16;s12s13s24;s17s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s25;s27;/rC:2.6397,3.9644,0;.868,1.5137,0;2.3348,3.012,0;0,1.0058,0;.868,-.4979,0;3.6227,4.1748,0;3.9858,2.4782,0;5.951,-1.8885,0;4.7765,-4.998,0;1.736,-.0013,0;4.6062,-3.3773,0;1.736,1.0058,0;3.0029,2.2678,0;;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;3.0028,-1.2637,0;4.3007,3.4328,0;6.2575,-2.841,0;4.9672,-1.6793,0;4.1028,-4.2495,0;3.2858,.5022,0;5.6966,-4.5884,0;2.6938,1.3168,0;3.3117,-2.2147,0;-.8653,-.5012,0;2.3041,4.335,0;.868,2.0137,0;1.8459,2.9074,0;-.4337,1.2545,0;.8677,-.9979,0;3.7751,4.651,0;4.3198,2.1061,0;6.2861,-1.5174,0;4.6725,-5.4871,0;1.8972,-1.0971,0;2.2062,-2.0482,0;1.5762,-1.7271,0;3.4783,-1.1092,0;6.1296,-4.8384,0;2.9772,-2.5863,0; |
Duplicates | CHEMBL5199667_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199667_t0.sdf |