| CHEMBL105351_s0_p7 (5548) |
| Formula | C21H29FNO2 |
| MW | 346.47 |
| InChIKey | WVAWUHLLSXRRTD-JSTFFHGFNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 2 |
| Number_Bonds | 55 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 5 |
| 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 | 4.24 |
| logP | 2.0908 |
| PSA | 41.74 |
| MR | 100.11 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 61.72358 |
| PM7_Total_Energy_ev | -4205.91867 |
| PM7_Electronic_Energy_ev | -35433.55171 |
| PM7_Dipole_Debye | 13.2153 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.413 |
| PM7_LUMO_Energy_ev | -3.512 |
| PM7_COSMO_Area_square_ang | 362.35 |
| PM7_COSMO_Volue_cubic_ang | 448.5 |
| PM7_Electron_Affinity_ev | 3.512 |
| PM7_Ionization_Energy_ev | 12.413 |
| PM7_Energy_Gap_ev | 8.901 |
| PM7_Global_Hardness_ev | 4.4505 |
| PM7_Global_Softness_ev | 0.22469385462307606 |
| PM7_Chemical_Potential_ev | -7.9625 |
| PM7_Electronigativity_ev | 7.9625 |
| PM7_Back_Donation_Energy_ev | -1.112625 |
| PM7_Electrophilicity_ev | 7.122953179418043 |
| OPENEYE_Name | [(7~{R})-7-cyclohexyl-7-(4-fluorophenyl)-7-hydroxy-6-oxo-hept-2-ynyl]-dimethyl-ammonium |
| SMILES | C(#CC[NH+](C)C)CCC(=O)C(c1ccc(cc1)F)(C2CCCCC2)O |
| Canonical_SMILES | O=C([C@](c1ccc(cc1)F)(C1CCCCC1)O)CCC#CC[NH+](C)C |
| InChI | 1/C21H28FNO2/c1-23(2)16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,25H,3,5-7,9-11,16H2,1-2H3/p+1/fC21H29FNO2/h23H/q+1 |
| InChI_3D | 1S/C21H28FNO2/c1-23(2)16-8-4-7-11-20(24)21(25,17-9-5-3-6-10-17)18-12-14-19(22)15-13-18/h12-15,17,25H,3,5-7,9-11,16H2,1-2H3/p+1/t21-/m1/s1 |
| AuxInfo | 1/1/N:16,17,10,1,11,12,18,2,13,14,20,3,4,5,6,19,15,7,8,9,21,25,22,23,24/E:(1,2)(5,6)(9,10)(12,13)(14,15)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;;s10;s10;s11;s12;s13s14;;;s1;s2;s9s18;s7s9s15;s16s17s19;d9;s21;s8;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:-2.5,-4.3481,0;-3,-5.2141,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-1.75,0;1.2953,-5.0375,0;1.6382,-4.0981,0;.3113,-5.216,0;.9906,-3.3294,0;-.3363,-4.4472,0;0,-3.5,0;-4.866,-6.4462,0;-4.5,-7.8122,0;-2,-3.4821,0;-3.5,-6.0801,0;-1.5,-2.616,0;0,-1.75,0;-4,-6.9462,0;-1.5,-.884,0;1,-1.75,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,-5.5375,0;1.7878,-5.1238,0;2.0712,-4.3481,0;1.9592,-3.7148,0;-.121,-5.4672,0;.4841,-5.6851,0;1.4236,-3.0794,0;.8205,-2.8592,0;-.7708,-4.1998,0;-.6562,-4.8315,0;-.4927,-3.4151,0;-4.616,-6.0131,0;-5.116,-6.8792,0;-5.299,-6.1962,0;-4.933,-7.5622,0;-4.067,-8.0622,0;-4.75,-8.2452,0;-2.433,-3.2321,0;-1.567,-3.7321,0;-3.933,-5.8301,0;-3.067,-6.3301,0;-1.933,-2.366,0;-1.067,-2.866,0;1.25,-1.317,0;-3.567,-7.1962,0; |
| Duplicates | CHEMBL105351_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105351_s0_p7.sdf |