| CHEMBL106417_s0_p7 (6759) |
| Formula | C23H24FN2O |
| MW | 363.46 |
| InChIKey | FWXGGSLWJRYADG-IXKXSOIQNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 4 |
| Number_Bonds | 54 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.18 |
| logP | 4.3715 |
| PSA | 37.56 |
| MR | 109.824 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 129.10462 |
| PM7_Total_Energy_ev | -4275.25822 |
| PM7_Electronic_Energy_ev | -34698.11229 |
| PM7_Dipole_Debye | 16.11043 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.211 |
| PM7_LUMO_Energy_ev | -3.566 |
| PM7_COSMO_Area_square_ang | 383.95 |
| PM7_COSMO_Volue_cubic_ang | 447.71 |
| PM7_Electron_Affinity_ev | 3.566 |
| PM7_Ionization_Energy_ev | 12.211 |
| PM7_Energy_Gap_ev | 8.645 |
| PM7_Global_Hardness_ev | 4.3225 |
| PM7_Global_Softness_ev | 0.2313475997686524 |
| PM7_Chemical_Potential_ev | -7.8885 |
| PM7_Electronigativity_ev | 7.8885 |
| PM7_Back_Donation_Energy_ev | -1.080625 |
| PM7_Electrophilicity_ev | 7.198199219201851 |
| OPENEYE_Name | (1~{S})-1-(4-fluorophenyl)-1-[4-(4-pyridyl)phenyl]-2-pyrrolidin-1-ium-1-yl-ethanol |
| SMILES | c1cc(ccc1c2ccncc2)C(c3ccc(cc3)F)(C[NH+]4CCCC4)O |
| Canonical_SMILES | Fc1ccc(cc1)[C@@](c1ccc(cc1)c1ccncc1)(C[NH+]1CCCC1)O |
| InChI | 1/C23H23FN2O/c24-22-9-7-21(8-10-22)23(27,17-26-15-1-2-16-26)20-5-3-18(4-6-20)19-11-13-25-14-12-19/h3-14,27H,1-2,15-17H2/p+1/fC23H24FN2O/h26H/q+1 |
| InChI_3D | 1S/C23H23FN2O/c24-22-9-7-21(8-10-22)23(27,17-26-15-1-2-16-26)20-5-3-18(4-6-20)19-11-13-25-14-12-19/h3-14,27H,1-2,15-17H2/p+1/t23-/m0/s1 |
| AuxInfo | 1/1/N:18,19,1,2,3,4,5,6,7,8,9,10,11,12,20,21,22,13,14,15,16,17,23,27,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;d9;s10;s1d2;s9d10s13;s3d4;s5d6;s7d8;;s18;s18;s19;;s15s16s22;s11d12;s20s21s22;s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s25;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;2.2475,-3.8929,0;2.2475,-5.6279,0;3.2527,-3.8929,0;3.2527,-5.6279,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;0,-3.0104,0;1.75,-4.7604,0;3.7604,-4.7604,0;-1.4061,-8.3186,0;-.6633,-8.9904,0;-.995,-7.4071,0;.2064,-8.4936,0;0,-5.7604,0;0,-4.7604,0;0,2.0104,0;0,-7.5104,0;-1,-4.7604,0;4.7604,-4.7604,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;1.9969,-3.4603,0;1.9969,-6.0605,0;3.5014,-3.4592,0;3.5014,-6.0616,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7012,-8.7222,0;-1.8382,-8.0669,0;-.371,-9.396,0;-1.0359,-9.3238,0;-1.4701,-7.2513,0;-.8907,-6.9181,0;.6824,-8.3406,0;.4079,-8.9511,0;.5,-5.7604,0;-.5,-5.7604,0;-1.25,-5.1934,0;.4973,-7.4588,0; |
| Duplicates | CHEMBL106417_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106417_s0_p7.sdf |