| CHEMBL101607_s0_p7 (1712) |
| Formula | C21H26N |
| MW | 292.44 |
| InChIKey | QAAXWTHVNTVMCJ-LCVLQSQQNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 48 |
| Number_Heavy_Atoms | 22 |
| 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 | 0 |
| XLogP3 | 0 |
| XLogP | 4.92 |
| logP | 4.5631 |
| PSA | 4.44 |
| MR | 97.9387 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 239.42223 |
| PM7_Total_Energy_ev | -3107.37682 |
| PM7_Electronic_Energy_ev | -26677.01824 |
| PM7_Dipole_Debye | 3.58106 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.238 |
| PM7_LUMO_Energy_ev | -3.705 |
| PM7_COSMO_Area_square_ang | 323.71 |
| PM7_COSMO_Volue_cubic_ang | 387.39 |
| PM7_Electron_Affinity_ev | 3.705 |
| PM7_Ionization_Energy_ev | 12.238 |
| PM7_Energy_Gap_ev | 8.533 |
| PM7_Global_Hardness_ev | 4.2665 |
| PM7_Global_Softness_ev | 0.23438415563107934 |
| PM7_Chemical_Potential_ev | -7.9715 |
| PM7_Electronigativity_ev | 7.9715 |
| PM7_Back_Donation_Energy_ev | -1.066625 |
| PM7_Electrophilicity_ev | 7.4469485819758585 |
| OPENEYE_Name | (1~{R},9~{S},10~{R},13~{S})-10-benzyl-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-triene |
| SMILES | c1ccc(cc1)C[NH+]2CCC3(c4ccccc4CC2C3C)C |
| Canonical_SMILES | C[C@@H]1[C@@H]2Cc3c([C@]1(C)CC[N@@H+]2Cc1ccccc1)cccc3 |
| InChI | 1/C21H25N/c1-16-20-14-18-10-6-7-11-19(18)21(16,2)12-13-22(20)15-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3/p+1/fC21H26N/h22H/q+1 |
| InChI_3D | 1S/C21H25N/c1-16-20-14-18-10-6-7-11-19(18)21(16,2)12-13-22(20)15-17-8-4-3-5-9-17/h3-11,16,20H,12-15H2,1-2H3/p+1/t16-,20+,21-/m1/s1 |
| AuxInfo | 1/1/N:19,20,1,4,5,2,3,8,9,6,7,14,15,13,21,16,12,10,11,17,18,22/E:(4,5)(8,9)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;;s14;;s13s16;s11s14s16;s16;s18;s12;s15s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:3.272,6.4559,0;;.5157,-.889,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;1.5455,-.8888,0;4.3798,5.1204,0;2.6695,4.8287,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;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;3.188,6.9487,0;-.5,-.0004,0;.2662,-1.3223,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;1.797,-1.3209,0;4.8492,4.9481,0;2.2837,4.5106,0;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;5.2295,1.6272,0;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 | CHEMBL101607_s0_p7;CHEMBL141070_p7;CHEMBL143050_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101607_s0_p7.sdf |