CHEMBL100455_s0_p7 (475) |
Formula | C21H26F2NO2 |
MW | 362.44 |
InChIKey | QZKLNOJGEMHCSL-MWIFMUDVNA-O |
Entry_Date | 2023-09-01 |
Net_Charge | 1 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 26 |
Number_Rings | 3 |
Number_Bonds | 54 |
Rotat_Bonds | 8 |
Unbranched_Chain | 4 |
Chiral_Centers | 1 |
ONatoms | 3 |
HB_Donor | 2 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.18 |
logP | 4.3314 |
PSA | 33.9 |
MR | 102.615 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -3.79118 |
PM7_Total_Energy_ev | -4631.93691 |
PM7_Electronic_Energy_ev | -35587.61702 |
PM7_Dipole_Debye | 10.91175 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.072 |
PM7_LUMO_Energy_ev | -3.507 |
PM7_COSMO_Area_square_ang | 379.95 |
PM7_COSMO_Volue_cubic_ang | 450.59 |
PM7_Electron_Affinity_ev | 3.507 |
PM7_Ionization_Energy_ev | 12.072 |
PM7_Energy_Gap_ev | 8.565 |
PM7_Global_Hardness_ev | 4.2825 |
PM7_Global_Softness_ev | 0.23350846468184472 |
PM7_Chemical_Potential_ev | -7.7895 |
PM7_Electronigativity_ev | 7.7895 |
PM7_Back_Donation_Energy_ev | -1.070625 |
PM7_Electrophilicity_ev | 7.084216024518389 |
OPENEYE_Name | (~{S})-[1-[3-(4-fluorophenoxy)propyl]piperidin-1-ium-4-yl]-(4-fluorophenyl)methanol |
SMILES | c1cc(ccc1C(C2CC[NH+](CC2)CCCOc3ccc(cc3)F)O)F |
Canonical_SMILES | Fc1ccc(cc1)OCCC[N@@H+]1CC[C@H](CC1)[C@@H](c1ccc(cc1)F)O |
InChI | 1/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/p+1/fC21H26F2NO2/h24H/q+1 |
InChI_3D | 1S/C21H25F2NO2/c22-18-4-2-16(3-5-18)21(25)17-10-13-24(14-11-17)12-1-15-26-20-8-6-19(23)7-9-20/h2-9,17,21,25H,1,10-15H2/p+1/t21-/m1/s1 |
AuxInfo | 1/1/N:18,1,2,5,6,7,8,3,4,13,14,19,15,16,20,9,17,11,12,10,21,25,26,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s13s14;;s18;s18;s9s17;s15s16s19;s21;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s23;s22;/rC:2.7501,-1.9328,0;1.42,-3.0467,0;-3.3668,7.3464,0;-1.7352,6.7562,0;3.3955,-2.7034,0;2.0653,-3.8174,0;-3.0248,8.2916,0;-1.3933,7.7014,0;1.7656,-2.1083,0;-2.7202,6.5835,0;3.0564,-3.6496,0;-2.0363,8.474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;.3569,-1.9837,0;-3.0604,5.6431,0;3.6984,-4.4163,0;-1.6962,9.4143,0;2.9209,-1.4628,0;.9273,-3.1324,0;-3.8589,7.2579,0;-1.4136,6.3733,0;3.8877,-2.6156,0;1.8925,-4.2865,0;-3.3481,8.6731,0;-.9008,7.7878,0;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;-.1128,-1.8122,0;.3221,2.3928,0; |
Duplicates | CHEMBL100455_s0_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100455_s0_p7.sdf |