| CHEMBL103458_s0_p7 (3561) |
| Formula | C19H27BrNO |
| MW | 365.33 |
| InChIKey | DOUQADGXCVUBSK-SPYZEQBRNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 3 |
| Number_Bonds | 51 |
| Rotat_Bonds | 3 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 3 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.06 |
| logP | 4.7972 |
| PSA | 24.67 |
| MR | 101.929 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 176.68149 |
| PM7_Total_Energy_ev | -3393.16198 |
| PM7_Electronic_Energy_ev | -28818.7899 |
| PM7_Dipole_Debye | 11.76917 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.702 |
| PM7_LUMO_Energy_ev | -3.476 |
| PM7_COSMO_Area_square_ang | 342.28 |
| PM7_COSMO_Volue_cubic_ang | 412.47 |
| PM7_Electron_Affinity_ev | 3.476 |
| PM7_Ionization_Energy_ev | 11.702 |
| PM7_Energy_Gap_ev | 8.226 |
| PM7_Global_Hardness_ev | 4.113 |
| PM7_Global_Softness_ev | 0.24313153415998054 |
| PM7_Chemical_Potential_ev | -7.589 |
| PM7_Electronigativity_ev | 7.589 |
| PM7_Back_Donation_Energy_ev | -1.02825 |
| PM7_Electrophilicity_ev | 7.0013276197422805 |
| OPENEYE_Name | (1~{R},9~{S},10~{R},13~{S})-3-bromo-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol |
| SMILES | c1cc(c(c2c1CC3C(C2(CC[NH+]3CC=C(C)C)C)C)Br)O |
| Canonical_SMILES | CC(=CC[N@H+]1CC[C@@]2([C@@H]([C@@H]1Cc1c2c(Br)c(cc1)O)C)C)C |
| InChI | 1/C19H26BrNO/c1-12(2)7-9-21-10-8-19(4)13(3)15(21)11-14-5-6-16(22)18(20)17(14)19/h5-7,13,15,22H,8-11H2,1-4H3/p+1/fC19H27BrNO/h21H/q+1 |
| InChI_3D | 1S/C19H26BrNO/c1-12(2)7-9-21-10-8-19(4)13(3)15(21)11-14-5-6-16(22)18(20)17(14)19/h5-7,13,15,22H,8-11H2,1-4H3/p+1/t13-,15+,19-/m1/s1 |
| AuxInfo | 1/1/N:15,16,17,18,1,2,7,10,19,11,9,8,12,3,13,5,4,6,14,22,20,21/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s3;;s10;;s9s12;s4s10s12;s8;s8;s12;s14;s7;s11s13s19;s5;s6;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s20;/rC:.514,.889,0;;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;1.5455,-.8888,0;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;2.0486,-1.753,0;.2637,1.3218,0;-.5,-.0004,0;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;.2672,-2.1883,0;4.5424,1.9334,0; |
| Duplicates | CHEMBL103458_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103458_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103458_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103458_s0_p7.sdf |