CHEMBL5199815_p0 (2542808) |
Formula | C21H23Cl2FN2O2 |
MW | 425.33 |
InChIKey | LXSHWRWEVGDSGN-LNNLXFCONA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 51 |
Number_Heavy_Atoms | 28 |
Number_Rings | 3 |
Number_Bonds | 53 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.84 |
logP | 5.0715 |
PSA | 41.57 |
MR | 114.81 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -97.86941 |
PM7_Total_Energy_ev | -4852.16385 |
PM7_Electronic_Energy_ev | -36593.32883 |
PM7_Dipole_Debye | 5.49856 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.171 |
PM7_LUMO_Energy_ev | -0.611 |
PM7_COSMO_Area_square_ang | 432.27 |
PM7_COSMO_Volue_cubic_ang | 488.41 |
PM7_Electron_Affinity_ev | 0.611 |
PM7_Ionization_Energy_ev | 9.171 |
PM7_Energy_Gap_ev | 8.56 |
PM7_Global_Hardness_ev | 4.28 |
PM7_Global_Softness_ev | 0.2336448598130841 |
PM7_Chemical_Potential_ev | -4.891 |
PM7_Electronigativity_ev | 4.891 |
PM7_Back_Donation_Energy_ev | -1.07 |
PM7_Electrophilicity_ev | 2.79461226635514 |
OPENEYE_Name | 2-[4-[(4-chloro-3-fluoro-phenyl)methoxy]-1-piperidyl]-~{N}-(3-chloro-2-methyl-phenyl)acetamide |
SMILES | c1cc(c(c(c1)Cl)C)NC(=O)CN2CCC(CC2)OCc3ccc(c(c3)F)Cl |
Canonical_SMILES | O=C(Nc1cccc(c1C)Cl)CN1CCC(CC1)OCc1ccc(c(c1)F)Cl |
InChI | 1/C21H23Cl2FN2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27)/f/h25H |
InChI_3D | 1S/C21H23Cl2FN2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27) |
AuxInfo | 1/1/N:19,1,4,3,2,5,14,15,16,17,6,21,20,8,7,18,11,12,10,9,13,27,28,26,23,22,24,25/E:(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNOOFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2d6;;s3d8;s6;d4s8;s5d10;;;;s14;s15;s14s15;s8;s7;s13;s16s17s21;s9s13;d13;s18s20;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;/rC:-3.2469,2.1316,0;3.3922,-2.6994,0;-2.383,2.6354,0;-4.1181,2.6329,0;4.0376,-3.4701,0;2.062,-3.8134,0;2.4077,-2.875,0;-3.2528,4.1367,0;-2.3816,3.6354,0;2.7074,-4.584,0;-4.1255,3.638,0;3.6984,-4.4163,0;0,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.2513,5.1367,0;1.7656,-2.1083,0;0,3.0104,0;0,2.0104,0;-.866,4.5104,0;.866,4.5104,0;1.1236,-1.3417,0;2.3617,-5.5224,0;-4.9923,4.1368,0;4.3405,-5.183,0;-3.2454,1.6316,0;3.563,-2.2295,0;-1.9496,2.386,0;-4.5501,2.381,0;4.5298,-3.3823,0;1.5694,-3.899,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-3.7513,5.1375,0;-2.7513,5.136,0;-3.2506,5.6367,0;1.3823,-2.4294,0;2.149,-1.7873,0;.5,3.0104,0;-.5,3.0104,0;-.866,5.0104,0; |
Duplicates | CHEMBL5199815_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p0.sdf |