| CHEMBL5187559_m1_s0_p7 (2529483) |
| Formula | C22H30Cl2N2S |
| MW | 425.46 |
| InChIKey | VAWYXLGAYPVUIK-MBCAKLSDNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 4 |
| Number_Bonds | 60 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.41 |
| logP | 5.4691 |
| PSA | 49.29 |
| MR | 124.433 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 350.24321 |
| PM7_Total_Energy_ev | -4175.52804 |
| PM7_Electronic_Energy_ev | -36104.2893 |
| PM7_Dipole_Debye | 45.93507 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -13.079 |
| PM7_LUMO_Energy_ev | -6.104 |
| PM7_COSMO_Area_square_ang | 438.01 |
| PM7_COSMO_Volue_cubic_ang | 513.1 |
| PM7_Electron_Affinity_ev | 6.104 |
| PM7_Ionization_Energy_ev | 13.079 |
| PM7_Energy_Gap_ev | 6.975 |
| PM7_Global_Hardness_ev | 3.4875 |
| PM7_Global_Softness_ev | 0.2867383512544803 |
| PM7_Chemical_Potential_ev | -9.5915 |
| PM7_Electronigativity_ev | 9.5915 |
| PM7_Back_Donation_Energy_ev | -0.871875 |
| PM7_Electrophilicity_ev | 13.189515734767024 |
| OPENEYE_Name | [(4~{S},7~{R})-7-(3,4-dichlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-[2-(1-methylpiperidin-1-ium-4-yl)ethyl]ammonium |
| SMILES | c1cc(c(cc1C2c3c(ccs3)C(CC2)[NH2+]CCC4CC[NH+](CC4)C)Cl)Cl |
| Canonical_SMILES | C[N@@H+]1CC[C@H](CC1)CC[NH2+][C@H]1CC[C@@H](c2c1ccs2)c1ccc(c(c1)Cl)Cl |
| InChI | 1/C22H28Cl2N2S/c1-26-11-7-15(8-12-26)6-10-25-21-5-3-17(22-18(21)9-13-27-22)16-2-4-19(23)20(24)14-16/h2,4,9,13-15,17,21,25H,3,5-8,10-12H2,1H3/p+2/fC22H30Cl2N2S/h25-26H/q+2 |
| InChI_3D | 1S/C22H28Cl2N2S/c1-26-11-7-15(8-12-26)6-10-25-21-5-3-17(22-18(21)9-13-27-22)16-2-4-19(23)20(24)14-16/h2,4,9,13-15,17,21,25H,3,5-8,10-12H2,1H3/p+2/t17-,21+/m1/s1 |
| AuxInfo | 1/1/N:20,1,11,2,12,21,13,14,3,22,15,16,5,4,19,6,17,7,8,9,18,10,26,27,24,23,25/E:(7,8)(11,12)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCN+N+SClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s2;s4d8;d7;;s11;;;s13;s14;s6s10s11;s7s12;s13s14;;s19;s21;s15s16s20;s18s22;s5s10;s8;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s24;s23;s24;/rC:5.6457,-7.391,0;6.2939,-8.1525,0;1.7056,-4.4032,0;4.3212,-8.5118,0;1.1141,-5.2184,0;4.6611,-7.5658,0;2.6636,-4.7139,0;5.954,-9.0985,0;4.9659,-9.283,0;2.6643,-5.7209,0;4.4003,-5.7197,0;4.3996,-4.7139,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5326,-6.2283,0;3.5313,-4.2167,0;;-1.1275,3.3488,0;1.1236,-1.3417,0;1.7656,-2.1083,0;0,2.0104,0;2.4077,-2.875,0;1.7067,-6.0326,0;6.6021,-9.86,0;4.6277,-10.2241,0;5.8148,-6.9205,0;6.7858,-8.063,0;1.5508,-3.9278,0;3.8289,-8.5992,0;.6141,-5.2188,0;4.8925,-5.6315,0;4.5735,-6.1887,0;4.5694,-4.2436,0;4.8921,-4.7999,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.2108,-6.6109,0;3.8521,-3.8332,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.149,-1.7873,0;1.3823,-2.4294,0;2.0243,-3.196,0;.3221,2.3928,0;2.791,-2.554,0; |
| Duplicates | CHEMBL5187559_m1_s0_p7;CHEMBL5221854_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187559_m1_s0_p7.sdf |