| CHEMBL5188076_m1_s0_p7 (2530015) |
| Formula | C22H29ClNS |
| MW | 374.99 |
| InChIKey | VPQNJHGVAUCNJP-GVAQRBCTNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.27 |
| logP | 5.9021 |
| PSA | 44.85 |
| MR | 111.649 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 148.80472 |
| PM7_Total_Energy_ev | -3717.92025 |
| PM7_Electronic_Energy_ev | -31539.41949 |
| PM7_Dipole_Debye | 9.4792 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.803 |
| PM7_LUMO_Energy_ev | -3.844 |
| PM7_COSMO_Area_square_ang | 402.47 |
| PM7_COSMO_Volue_cubic_ang | 463.86 |
| PM7_Electron_Affinity_ev | 3.844 |
| PM7_Ionization_Energy_ev | 11.803 |
| PM7_Energy_Gap_ev | 7.959 |
| PM7_Global_Hardness_ev | 3.9795 |
| PM7_Global_Softness_ev | 0.25128785023244127 |
| PM7_Chemical_Potential_ev | -7.8235 |
| PM7_Electronigativity_ev | 7.8235 |
| PM7_Back_Donation_Energy_ev | -0.994875 |
| PM7_Electrophilicity_ev | 7.690306853876115 |
| OPENEYE_Name | [(4~{S},7~{R})-7-(4-chlorophenyl)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-(2-cyclohexylethyl)ammonium |
| SMILES | c1cc(ccc1C2c3c(ccs3)C(CC2)[NH2+]CCC4CCCCC4)Cl |
| Canonical_SMILES | Clc1ccc(cc1)[C@H]1CC[C@@H](c2c1scc2)[NH2+]CCC1CCCCC1 |
| InChI | 1/C22H28ClNS/c23-18-8-6-17(7-9-18)19-10-11-21(20-13-15-25-22(19)20)24-14-12-16-4-2-1-3-5-16/h6-9,13,15-16,19,21,24H,1-5,10-12,14H2/p+1/fC22H29ClNS/h24H/q+1 |
| InChI_3D | 1S/C22H28ClNS/c23-18-8-6-17(7-9-18)19-10-11-21(20-13-15-25-22(19)20)24-14-12-16-4-2-1-3-5-16/h6-9,13,15-16,19,21,24H,1-5,10-12,14H2/p+1/t19-,21+/m1/s1 |
| AuxInfo | 1/1/N:11,12,13,16,17,1,2,3,4,14,15,21,5,22,6,20,7,9,18,8,19,10,25,23,24/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;;s11;s11;;s14;s12;s13;s7s10s14;s8s15;s16s17;s20;s21;s19s22;s6s10;s9;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;/rC:-1.2435,2.6737,0;.0834,3.7916,0;-1.8911,3.4425,0;-.5643,4.5603,0;2.6938,-.3125,0;3.2858,.5023,0;-.2595,2.8522,0;1.736,-.0012,0;-1.5548,4.3897,0;1.736,1.0058,0;4.3891,-6.7273,0;3.5234,-6.2266,0;5.2584,-6.2329,0;0,1.0058,0;;3.527,-5.2215,0;5.262,-5.2277,0;.868,1.5138,0;.868,-.4978,0;4.3963,-4.7169,0;3.2737,-3.3745,0;2.6322,-2.6073,0;1.9907,-1.8402,0;2.6938,1.3169,0;-2.1991,5.1544,0;-1.4129,2.2033,0;.5758,3.8786,0;-2.3831,3.3532,0;-.3928,5.03,0;2.8483,-.788,0;3.7858,.5023,0;4.7087,-7.1118,0;4.0666,-7.1095,0;3.3516,-6.6962,0;3.0312,-6.1385,0;5.7511,-6.1484,0;5.4267,-6.7037,0;-.4922,.918,0;-.1729,1.475,0;-.1701,-.4702,0;-.4925,.0863,0;3.0345,-5.3075,0;3.3559,-4.7517,0;5.4366,-4.7592,0;5.7539,-5.3173,0;1.1901,1.8962,0;.5468,-.881,0;4.7199,-4.3357,0;2.8901,-3.6952,0;3.6572,-3.0537,0;2.2486,-2.9281,0;3.0157,-2.2866,0;2.3742,-1.5195,0;1.6071,-2.161,0; |
| Duplicates | CHEMBL5188076_m1_s0_p7;CHEMBL5221806_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188076_m1_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188076_m1_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188076_m1_s0_p7.sdf |