| CHEMBL5188055_s0_p7 (2529993) |
| Formula | C21H19F6N2O3 |
| MW | 461.39 |
| InChIKey | MAEAOXNQFLFDTM-QVACHHFLNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 4 |
| Number_Bonds | 54 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 5 |
| HB_Donor | 3 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.81 |
| logP | 4.8976 |
| PSA | 63 |
| MR | 108.907 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -230.40965 |
| PM7_Total_Energy_ev | -6882.49505 |
| PM7_Electronic_Energy_ev | -52646.91959 |
| PM7_Dipole_Debye | 6.45049 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.584 |
| PM7_LUMO_Energy_ev | -4.601 |
| PM7_COSMO_Area_square_ang | 399.33 |
| PM7_COSMO_Volue_cubic_ang | 482.25 |
| PM7_Electron_Affinity_ev | 4.601 |
| PM7_Ionization_Energy_ev | 12.584 |
| PM7_Energy_Gap_ev | 7.983 |
| PM7_Global_Hardness_ev | 3.9915 |
| PM7_Global_Softness_ev | 0.2505323813102844 |
| PM7_Chemical_Potential_ev | -8.5925 |
| PM7_Electronigativity_ev | 8.5925 |
| PM7_Back_Donation_Energy_ev | -0.997875 |
| PM7_Electrophilicity_ev | 9.248535168483027 |
| OPENEYE_Name | (3~{S})-3-(4-hydroxyphenyl)-3-[4-(trifluoromethoxy)piperidin-1-ium-1-yl]-7-(trifluoromethyl)indolin-2-one |
| SMILES | c1cc2c(c(c1)C(F)(F)F)NC(=O)C2(c3ccc(cc3)O)[NH+]4CCC(CC4)OC(F)(F)F |
| Canonical_SMILES | Oc1ccc(cc1)[C@@]1([N@@H+]2CC[C@H](CC2)OC(F)(F)F)C(=O)Nc2c1cccc2C(F)(F)F |
| InChI | 1/C21H18F6N2O3/c22-20(23,24)16-3-1-2-15-17(16)28-18(31)19(15,12-4-6-13(30)7-5-12)29-10-8-14(9-11-29)32-21(25,26)27/h1-7,14,30H,8-11H2,(H,28,31)/p+1/fC21H19F6N2O3/h28-29H/q+1 |
| InChI_3D | 1S/C21H18F6N2O3/c22-20(23,24)16-3-1-2-15-17(16)28-18(31)19(15,12-4-6-13(30)7-5-12)29-10-8-14(9-11-29)32-21(25,26)27/h1-7,14,30H,8-11H2,(H,28,31)/p+1/t19-/m0/s1 |
| AuxInfo | 1/1/N:1,2,5,3,4,6,7,14,15,16,17,8,12,18,9,10,11,13,19,20,21,27,28,29,30,31,32,22,23,25,24,26/E:(4,5)(6,7)(8,9)(10,11)(22,23,24)(25,26,27)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOFFFFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d5;d9s10;s6d7;;;;s14;s15;s14s15;s8s9s13;s10;;s11s13;s16s17s19;d13;s12;s18s21;s20;s20;s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s22;s25;s23;/rC:;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;0,1.0058,0;5.9444,-1.1877,0;5.0769,-2.6902,0;4.2093,-1.1876,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;5.9503,-2.1928,0;3.2858,.5023,0;.2421,-1.7911,0;.9995,-3.3521,0;1.1464,-1.3523,0;1.9039,-2.9133,0;.1732,-2.7888,0;2.6938,-.3125,0;.868,2.5138,0;-.9529,-5.2977,0;2.6938,1.3169,0;1.9819,-1.9112,0;4.2858,.5024,0;6.8163,-2.6928,0;-.5434,-4.3854,0;-.132,2.5138,0;1.868,2.5138,0;.868,3.5138,0;-.0405,-5.7072,0;-1.8652,-4.8882,0;-1.3623,-6.21,0;-.4327,-.2506,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;-.4337,1.2545,0;6.3767,-.9364,0;5.0754,-3.1902,0;-.2552,-1.8434,0;.1048,-1.3104,0;1.2922,-3.7575,0;.6507,-3.7104,0;.8526,-.9478,0;1.4931,-.992,0;2.4014,-2.864,0;2.0397,-3.3944,0;-.3118,-2.6673,0;2.8483,1.7924,0;7.2494,-2.4429,0;2.4666,-2.0341,0; |
| Duplicates | CHEMBL5188055_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188055_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188055_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188055_s0_p7.sdf |