| CHEMBL102279_s0_p7 (2427) |
| Formula | C24H26FN2O |
| MW | 377.48 |
| InChIKey | HDJDHOXJDMHXTD-LVLGIZETNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 5 |
| Number_Bonds | 58 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 4 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.2 |
| logP | 5.6751 |
| PSA | 30.47 |
| MR | 113.511 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 152.98207 |
| PM7_Total_Energy_ev | -4423.83383 |
| PM7_Electronic_Energy_ev | -37494.23638 |
| PM7_Dipole_Debye | 12.75481 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.929 |
| PM7_LUMO_Energy_ev | -3.453 |
| PM7_COSMO_Area_square_ang | 390.06 |
| PM7_COSMO_Volue_cubic_ang | 462.88 |
| PM7_Electron_Affinity_ev | 3.453 |
| PM7_Ionization_Energy_ev | 11.929 |
| PM7_Energy_Gap_ev | 8.476 |
| PM7_Global_Hardness_ev | 4.238 |
| PM7_Global_Softness_ev | 0.23596035865974516 |
| PM7_Chemical_Potential_ev | -7.691 |
| PM7_Electronigativity_ev | 7.691 |
| PM7_Back_Donation_Energy_ev | -1.0595 |
| PM7_Electrophilicity_ev | 6.978702336007551 |
| OPENEYE_Name | 3-(4-fluorophenyl)-5-[(1~{R},2~{S},3~{R},5~{S},8~{S})-8-methyl-3-(p-tolyl)-8-azoniabicyclo[3.2.1]octan-2-yl]isoxazole |
| SMILES | c1cc(ccc1c2cc(on2)C3C(CC4CCC3[NH+]4C)c5ccc(cc5)C)F |
| Canonical_SMILES | Cc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H]([C@H]1c1onc(c1)c1ccc(cc1)F)[N@H+]2C |
| InChI | 1/C24H25FN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/p+1/fC24H26FN2O/h27H/q+1 |
| InChI_3D | 1S/C24H25FN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/p+1/t19-,20-,22+,24-/m0/s1 |
| AuxInfo | 1/1/N:23,24,5,6,3,4,1,2,7,8,16,17,18,9,12,11,10,13,21,19,14,22,15,20,28,25,26,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;s1d2;s3d4;s5d6;s7d8;s9s10;d9;;s16;;s11s18;s15s19;s16s18;s17s20;s12;;d14;s21s22s24;s15s25;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s26;/rC:-2.3024,-3.8462,0;-3.5206,-2.6109,0;1.3425,-1.0921,0;1.6152,.6213,0;2.3352,-1.2501,0;2.6079,.4634,0;-3.0181,-4.552,0;-4.2363,-3.3167,0;-1.9962,-1.187,0;-2.5572,-2.8792,0;.9876,-.1572,0;2.973,-.4732,0;-3.9887,-4.2908,0;-1.8452,-2.1771,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;3.9606,-.6303,0;-2.8595,4.2911,0;-.8573,-2.3419,0;-1.9728,3.8288,0;-.3957,-1.4496,0;-4.7007,-4.993,0;-1.8201,-3.9783,0;-3.6459,-2.1268,0;1.027,-1.48,0;1.4357,1.088,0;2.5127,-1.7175,0;2.9217,.8526,0;-2.8906,-5.0355,0;-4.718,-3.1825,0;-2.44,-.9569,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;3.882,-1.1241,0;4.0391,-.1366,0;4.4543,-.7089,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-1.5826,4.1415,0; |
| Duplicates | CHEMBL102279_s0_p7;CHEMBL470903_m2_p7;CHEMBL1186587_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102279_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102279_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102279_s0_p7.sdf |