CHEMBL5199649_p7 (2542636) |
Formula | C21H27FNO2 |
MW | 344.45 |
InChIKey | LOHLOYKENOCAJW-QYNQGTDPNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 25 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 1 |
HB_Acceptor | 0 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.41 |
logP | 4.476 |
PSA | 22.9 |
MR | 102.898 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 44.57347 |
PM7_Total_Energy_ev | -4179.52432 |
PM7_Electronic_Energy_ev | -35314.43281 |
PM7_Dipole_Debye | 8.50473 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.053 |
PM7_LUMO_Energy_ev | -3.828 |
PM7_COSMO_Area_square_ang | 339.84 |
PM7_COSMO_Volue_cubic_ang | 451.72 |
PM7_Electron_Affinity_ev | 3.828 |
PM7_Ionization_Energy_ev | 12.053 |
PM7_Energy_Gap_ev | 8.225 |
PM7_Global_Hardness_ev | 4.1125 |
PM7_Global_Softness_ev | 0.24316109422492402 |
PM7_Chemical_Potential_ev | -7.9405 |
PM7_Electronigativity_ev | 7.9405 |
PM7_Back_Donation_Energy_ev | -1.028125 |
PM7_Electrophilicity_ev | 7.665840759878419 |
OPENEYE_Name | (1~{S},3~{S})-1-[(3-fluoro-4-methoxy-phenyl)methyl]-3-(o-tolylmethoxy)piperidin-1-ium |
SMILES | c1ccc(c(c1)C)COC2CCC[NH+](C2)Cc3ccc(c(c3)F)OC |
Canonical_SMILES | COc1ccc(cc1F)C[N@@H+]1CCC[C@@H](C1)OCc1ccccc1C |
InChI | 1/C21H26FNO2/c1-16-6-3-4-7-18(16)15-25-19-8-5-11-23(14-19)13-17-9-10-21(24-2)20(22)12-17/h3-4,6-7,9-10,12,19H,5,8,11,13-15H2,1-2H3/p+1/fC21H27FNO2/h23H/q+1 |
InChI_3D | 1S/C21H26FNO2/c1-16-6-3-4-7-18(16)15-25-19-8-5-11-23(14-19)13-17-9-10-21(24-2)20(22)12-17/h3-4,6-7,9-10,12,19H,5,8,11,13-15H2,1-2H3/p+1/t19-/m0/s1 |
AuxInfo | 1/1/N:18,19,1,2,13,3,4,14,5,6,15,7,20,16,21,9,8,10,17,12,11,25,22,23,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;s13;s13;;s14s16;s9;;s8;s10;s15s16s20;s11s19;s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:6.5414,1.4923,0;6.2011,.5519,0;5.9015,2.2608,0;5.211,.3783,0;-1.433,5.0544,0;-2.074,5.822,0;-2.7616,3.9385,0;-1.7718,4.1135,0;4.9114,2.0873,0;4.5612,1.1451,0;-3.0638,5.647,0;-3.4127,4.7043,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.2716,2.8558,0;-4.69,6.2433,0;-1.1275,3.3488,0;3.5762,.9724,0;0,2.0104,0;-3.7047,6.4146,0;2.5912,.7997,0;-4.3974,4.5301,0;7.0338,1.5786,0;6.5227,.169,0;6.0737,2.7303,0;5.041,-.0919,0;-.9406,5.1415,0;-1.9025,6.2917,0;-2.931,3.468,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;4.6559,3.1757,0;3.8874,2.5359,0;3.9517,3.2401,0;-4.6043,5.7507,0;-4.7756,6.7359,0;-5.1826,6.1577,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.6625,.4799,0;3.4898,1.4649,0;.3221,2.3928,0; |
Duplicates | CHEMBL5199649_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199649_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199649_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199649_p7.sdf |