CHEMBL5199800_t0 (2542795) |
Formula | C21H18FN7O2S |
MW | 451.48 |
InChIKey | KVXPBWSBWYUJDM-LVDDXYSHNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 50 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 54 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 9 |
HB_Donor | 2 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.63 |
logP | 4.5613 |
PSA | 126.83 |
MR | 117.963 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 39.54279 |
PM7_Total_Energy_ev | -5356.33092 |
PM7_Electronic_Energy_ev | -44392.2442 |
PM7_Dipole_Debye | 6.43809 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.919 |
PM7_LUMO_Energy_ev | -1.036 |
PM7_COSMO_Area_square_ang | 426.43 |
PM7_COSMO_Volue_cubic_ang | 493.55 |
PM7_Electron_Affinity_ev | 1.036 |
PM7_Ionization_Energy_ev | 8.919 |
PM7_Energy_Gap_ev | 7.883 |
PM7_Global_Hardness_ev | 3.9415 |
PM7_Global_Softness_ev | 0.2537105163009007 |
PM7_Chemical_Potential_ev | -4.9775 |
PM7_Electronigativity_ev | 4.9775 |
PM7_Back_Donation_Energy_ev | -0.985375 |
PM7_Electrophilicity_ev | 3.1429032411518456 |
OPENEYE_Name | ~{N}-[(1~{S})-1-[6-fluoro-1-(3-methylsulfonylphenyl)indazol-3-yl]ethyl]-9~{H}-purin-6-amine |
SMILES | c1cc(cc(c1)S(=O)(=O)C)n2c3cc(ccc3c(n2)C(C)Nc4c5c(ncn4)[nH]cn5)F |
Canonical_SMILES | Fc1ccc2c(c1)n(nc2[C@@H](Nc1ncnc2c1nc[nH]2)C)c1cccc(c1)S(=O)(=O)C |
InChI | 1/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/f/h24,27H |
InChI_3D | 1S/C21H18FN7O2S/c1-12(27-21-19-20(24-10-23-19)25-11-26-21)18-16-7-6-13(22)8-17(16)29(28-18)14-4-3-5-15(9-14)32(2,30)31/h3-12H,1-2H3,(H2,23,24,25,26,27)/t12-/m0/s1 |
AuxInfo | 1/1/N:19,20,1,3,5,4,2,6,7,9,8,21,14,13,15,10,12,16,11,17,18,31,24,26,22,23,28,25,27,29,30,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;s2;;s6d10;s3d7;s4d6;d5s7;s10;d11;s11;;;s16s19;d8s17;s8d18;d9s11;d16;s9s17;s12s13s25;s18s21;;;s14;s15s20d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s26;s28;/rC:4.2939,3.4269,0;.868,-.4979,0;3.9807,2.4771,0;;3.6224,4.1749,0;.868,1.5137,0;2.3314,3.0159,0;5.951,-1.8885,0;4.7765,-4.998,0;1.736,-.0013,0;4.6062,-3.3773,0;1.736,1.0058,0;3.0028,2.2678,0;0,1.0058,0;2.6377,3.9732,0;2.6938,-.3126,0;5.5912,-3.5868,0;4.2899,-2.4227,0;2.0517,-1.5726,0;1.3017,5.4614,0;3.0028,-1.2637,0;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;1.2256,4.0493,0;2.7138,5.3853,0;-.8675,1.5033,0;1.9697,4.7173,0;4.7833,3.5294,0;.8677,-.9979,0;4.3147,2.1051,0;-.4327,-.2506,0;3.779,4.6497,0;.868,2.0137,0;1.8424,2.9112,0;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;.9296,5.1274,0;1.6738,5.7955,0;.9677,5.8335,0;3.4783,-1.1092,0;6.1296,-4.8384,0;2.9772,-2.5863,0; |
Duplicates | CHEMBL5199800_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199800_t0.sdf |