CHEMBL5199815_p7 (2542809) |
Formula | C21H24Cl2FN2O2 |
MW | 426.34 |
InChIKey | LXSHWRWEVGDSGN-VSFLORKZNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 28 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 7 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.84 |
logP | 5.2857 |
PSA | 42.77 |
MR | 115.772 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 43.34106 |
PM7_Total_Energy_ev | -4859.36178 |
PM7_Electronic_Energy_ev | -36704.19213 |
PM7_Dipole_Debye | 13.42799 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -11.616 |
PM7_LUMO_Energy_ev | -4.122 |
PM7_COSMO_Area_square_ang | 434.9 |
PM7_COSMO_Volue_cubic_ang | 485.24 |
PM7_Electron_Affinity_ev | 4.122 |
PM7_Ionization_Energy_ev | 11.616 |
PM7_Energy_Gap_ev | 7.494 |
PM7_Global_Hardness_ev | 3.747 |
PM7_Global_Softness_ev | 0.26688017080330934 |
PM7_Chemical_Potential_ev | -7.869 |
PM7_Electronigativity_ev | 7.869 |
PM7_Back_Donation_Energy_ev | -0.93675 |
PM7_Electrophilicity_ev | 8.262765012009607 |
OPENEYE_Name | 2-[4-[(4-chloro-3-fluoro-phenyl)methoxy]piperidin-1-ium-1-yl]-~{N}-(3-chloro-2-methyl-phenyl)acetamide |
SMILES | c1cc(c(c(c1)Cl)C)NC(=O)C[NH+]2CCC(CC2)OCc3ccc(c(c3)F)Cl |
Canonical_SMILES | O=C(Nc1cccc(c1C)Cl)C[N@@H+]1CC[C@H](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)/p+1/fC21H24Cl2FN2O2/h25-26H/q+1 |
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)/p+1 |
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:52nCCCCCCCCCCCCCCCCCCCCCN+NOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.7083,6.4065,0;3.3922,-2.6994,0;3.0607,5.6445,0;3.3677,7.3523,0;4.0376,-3.4701,0;2.062,-3.8134,0;2.4077,-2.875,0;1.7354,6.7644,0;2.0759,5.8187,0;2.7074,-4.584,0;2.3795,7.536,0;3.6984,-4.4163,0;1.7718,4.1135,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.7506,6.9385,0;1.7656,-2.1083,0;1.1275,3.3488,0;0,2.0104,0;1.4316,5.0539,0;2.7563,3.938,0;1.1236,-1.3417,0;2.3617,-5.5224,0;2.0407,8.4769,0;4.3405,-5.183,0;4.2003,6.3173,0;3.563,-2.2295,0;3.2301,5.1741,0;3.6916,7.7332,0;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;.8377,7.4309,0;.6636,6.4462,0;.2583,7.0256,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5099,3.0266,0;.7451,3.6709,0;.9394,5.1417,0;-.3221,2.3928,0; |
Duplicates | CHEMBL5199815_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199815_p7.sdf |