| CHEMBL101300_s0_p7 (1386) |
| Formula | C21H25FN |
| MW | 310.44 |
| InChIKey | GMSWWAYLXZJZCL-QXARCCCINA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 48 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 4 |
| Number_Bonds | 51 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| 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 | 1 |
| XLogP3 | 0 |
| XLogP | 5.05 |
| logP | 4.7022 |
| PSA | 4.44 |
| MR | 97.8967 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 195.15158 |
| PM7_Total_Energy_ev | -3559.47431 |
| PM7_Electronic_Energy_ev | -28946.34826 |
| PM7_Dipole_Debye | 6.83224 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.378 |
| PM7_LUMO_Energy_ev | -3.804 |
| PM7_COSMO_Area_square_ang | 331.04 |
| PM7_COSMO_Volue_cubic_ang | 396.03 |
| PM7_Electron_Affinity_ev | 3.804 |
| PM7_Ionization_Energy_ev | 12.378 |
| PM7_Energy_Gap_ev | 8.574 |
| PM7_Global_Hardness_ev | 4.287 |
| PM7_Global_Softness_ev | 0.2332633543270352 |
| PM7_Chemical_Potential_ev | -8.091 |
| PM7_Electronigativity_ev | 8.091 |
| PM7_Back_Donation_Energy_ev | -1.07175 |
| PM7_Electrophilicity_ev | 7.6352088873338 |
| OPENEYE_Name | (1~{R},9~{S},10~{R},13~{S})-10-benzyl-4-fluoro-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-triene |
| SMILES | c1ccc(cc1)C[NH+]2CCC3(c4cc(ccc4CC2C3C)F)C |
| Canonical_SMILES | Fc1ccc2c(c1)[C@]1(C)CC[N@@H+]([C@@H](C2)[C@H]1C)Cc1ccccc1 |
| InChI | 1/C21H24FN/c1-15-20-12-17-8-9-18(22)13-19(17)21(15,2)10-11-23(20)14-16-6-4-3-5-7-16/h3-9,13,15,20H,10-12,14H2,1-2H3/p+1/fC21H25FN/h23H/q+1 |
| InChI_3D | 1S/C21H24FN/c1-15-20-12-17-8-9-18(22)13-19(17)21(15,2)10-11-23(20)14-16-6-4-3-5-7-16/h3-9,13,15,20H,10-12,14H2,1-2H3/p+1/t15-,20+,21-/m1/s1 |
| AuxInfo | 1/1/N:19,20,1,2,3,5,6,4,7,14,15,13,8,21,16,11,9,12,10,17,18,23,22/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+FHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;s11;s15s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.5157,-.889,0;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;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.5,-.0004,0;1.797,-1.3209,0;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;4.5871,2.3935,0;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 | CHEMBL101300_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101300_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101300_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101300_s0_p7.sdf |