CHEMBL5199978 (2542973) |
Formula | C21H19FN2O3 |
MW | 366.39 |
InChIKey | HSYRKMNHUANBOW-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 46 |
Number_Heavy_Atoms | 27 |
Number_Rings | 3 |
Number_Bonds | 48 |
Rotat_Bonds | 8 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.76 |
logP | 4.7328 |
PSA | 51.66 |
MR | 100.997 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -76.5119 |
PM7_Total_Energy_ev | -4558.25516 |
PM7_Electronic_Energy_ev | -36983.40459 |
PM7_Dipole_Debye | 3.05099 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.132 |
PM7_LUMO_Energy_ev | -0.555 |
PM7_COSMO_Area_square_ang | 350.09 |
PM7_COSMO_Volue_cubic_ang | 437.32 |
PM7_Electron_Affinity_ev | 0.555 |
PM7_Ionization_Energy_ev | 9.132 |
PM7_Energy_Gap_ev | 8.577 |
PM7_Global_Hardness_ev | 4.2885 |
PM7_Global_Softness_ev | 0.23318176518596245 |
PM7_Chemical_Potential_ev | -4.8435 |
PM7_Electronigativity_ev | 4.8435 |
PM7_Back_Donation_Energy_ev | -1.072125 |
PM7_Electrophilicity_ev | 2.735162906610703 |
OPENEYE_Name | ~{N}-[[2-(fluoromethoxy)phenyl]methyl]-~{N}-(4-phenoxy-3-pyridyl)acetamide |
SMILES | c1ccc(cc1)Oc2ccncc2N(C(=O)C)Cc3ccccc3OCF |
Canonical_SMILES | FCOc1ccccc1CN(c1cnccc1Oc1ccccc1)C(=O)C |
InChI | 1/C21H19FN2O3/c1-16(25)24(14-17-7-5-6-10-20(17)26-15-22)19-13-23-12-11-21(19)27-18-8-3-2-4-9-18/h2-13H,14-15H2,1H3 |
InChI_3D | 1S/C21H19FN2O3/c1-16(25)24(14-17-7-5-6-10-20(17)26-15-22)19-13-23-12-11-21(19)27-18-8-3-2-4-9-18/h2-13H,14-15H2,1H3 |
AuxInfo | 1/0/N:19,1,3,4,2,5,6,7,8,9,10,11,12,20,21,18,13,15,14,16,17,27,22,23,24,26,25/E:(3,4)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;;d6;s12;d7s8;d9s13;s10d14;;s18;s13;;s11d12;s14s18s20;d18;s15s17;s16s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;/rC:-3.2566,-2.8802,0;5.8504,.6101,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;5.8577,1.6101,0;4.9836,.1114,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;4.9894,2.1165,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1153,.6178,0;.8675,.4975,0;-1.5155,-1.875,0;4.1138,1.6229,0;;2.3803,-1.3797,0;3.2456,-1.881,0;3.2485,.119,0;3.2544,3.1267,0;0,2.0104,0;2.3818,-.3797,0;1.5136,-1.8784,0;0,-1,0;3.25,2.1267,0;3.2588,4.1267,0;-3.6896,-3.1302,0;6.2823,.3582,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;6.2922,1.8575,0;4.9821,-.3886,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;4.9931,2.6165,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;3.4979,-.3143,0;2.9992,.5524,0;3.7543,3.1245,0;2.7544,3.1289,0; |
Duplicates | CHEMBL5199978;CHEMBL5222622 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199978.sdf |