| CHEMBL103157_s0_p7 (3266) |
| Formula | C19H27FN |
| MW | 288.43 |
| InChIKey | SHBWFWVQWMKEMZ-WPWGDDQJNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 48 |
| Number_Heavy_Atoms | 21 |
| Number_Rings | 3 |
| Number_Bonds | 50 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.29 |
| logP | 4.4682 |
| PSA | 4.44 |
| MR | 92.1637 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 165.35341 |
| PM7_Total_Energy_ev | -3341.25824 |
| PM7_Electronic_Energy_ev | -26794.65348 |
| PM7_Dipole_Debye | 9.00051 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.353 |
| PM7_LUMO_Energy_ev | -3.546 |
| PM7_COSMO_Area_square_ang | 325.42 |
| PM7_COSMO_Volue_cubic_ang | 383.54 |
| PM7_Electron_Affinity_ev | 3.546 |
| PM7_Ionization_Energy_ev | 12.353 |
| PM7_Energy_Gap_ev | 8.807 |
| PM7_Global_Hardness_ev | 4.4035 |
| PM7_Global_Softness_ev | 0.22709208584080845 |
| PM7_Chemical_Potential_ev | -7.9495 |
| PM7_Electronigativity_ev | 7.9495 |
| PM7_Back_Donation_Energy_ev | -1.100875 |
| PM7_Electrophilicity_ev | 7.175491115022141 |
| OPENEYE_Name | (1~{R},9~{S},10~{R},13~{S})-4-fluoro-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene |
| SMILES | c1cc(cc2c1CC3C(C2(CC[NH+]3CC=C(C)C)C)C)F |
| Canonical_SMILES | CC(=CC[N@H+]1CC[C@@]2([C@@H]([C@@H]1Cc1c2cc(cc1)F)C)C)C |
| InChI | 1/C19H26FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-7,12,14,18H,8-11H2,1-4H3/p+1/fC19H27FN/h21H/q+1 |
| InChI_3D | 1S/C19H26FN/c1-13(2)7-9-21-10-8-19(4)14(3)18(21)11-15-5-6-16(20)12-17(15)19/h5-7,12,14,18H,8-11H2,1-4H3/p+1/t14-,18+,19-/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,18,1,2,7,10,19,11,9,3,8,12,4,6,5,13,14,21,20/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;s10;;s9s12;s5s10s12;s8;s8;s12;s14;s7;s11s13s19;s6;s1;s2;s3;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;3.61,4.4741,0;4.3796,5.1125,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.2115,6.0983,0;5.3174,4.7652,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;3.1411,4.6477,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.7044,6.1824,0;3.7186,6.0142,0;4.1275,6.5912,0;5.491,5.2341,0;5.1437,4.2964,0;5.7863,4.5916,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0; |
| Duplicates | CHEMBL103157_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103157_s0_p7.sdf |