| CHEMBL5196580_s0_p7 (2539385) |
| Formula | C24H18F9N4O2 |
| MW | 565.43 |
| InChIKey | KUDURRFQVRSXDL-GLHLHDHYNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 39 |
| Number_Rings | 3 |
| Number_Bonds | 59 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 3 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 5.27 |
| logP | 8.0399 |
| PSA | 102.4 |
| MR | 123.208 |
| ABS | 0.17 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -310.7767 |
| PM7_Total_Energy_ev | -8712.16451 |
| PM7_Electronic_Energy_ev | -64984.63349 |
| PM7_Dipole_Debye | 25.19367 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.079 |
| PM7_LUMO_Energy_ev | -4.338 |
| PM7_COSMO_Area_square_ang | 506.8 |
| PM7_COSMO_Volue_cubic_ang | 574.34 |
| PM7_Electron_Affinity_ev | 4.338 |
| PM7_Ionization_Energy_ev | 12.079 |
| PM7_Energy_Gap_ev | 7.741 |
| PM7_Global_Hardness_ev | 3.8705 |
| PM7_Global_Softness_ev | 0.258364552383413 |
| PM7_Chemical_Potential_ev | -8.2085 |
| PM7_Electronigativity_ev | 8.2085 |
| PM7_Back_Donation_Energy_ev | -0.967625 |
| PM7_Electrophilicity_ev | 8.704233593850924 |
| OPENEYE_Name | [amino-[4-[[2,4-bis(trifluoromethyl)benzoyl]amino]-2-[[4-(trifluoromethyl)phenyl]methoxy]anilino]methylene]ammonium |
| SMILES | c1cc(cc(c1C(=O)Nc2ccc(c(c2)OCc3ccc(cc3)C(F)(F)F)NC(=[NH2+])N)C(F)(F)F)C(F)(F)F |
| Canonical_SMILES | NC(=[NH2])Nc1ccc(cc1OCc1ccc(cc1)C(F)(F)F)NC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F |
| InChI | 1/C24H17F9N4O2/c25-22(26,27)13-3-1-12(2-4-13)11-39-19-10-15(6-8-18(19)37-21(34)35)36-20(38)16-7-5-14(23(28,29)30)9-17(16)24(31,32)33/h1-10H,11H2,(H,36,38)(H4,34,35,37)/p+1/fC24H18F9N4O2/h36-37H,34-35H2/q+1 |
| InChI_3D | 1S/C24H18F9N4O2/c25-22(26,27)13-3-1-12(2-4-13)11-39-19-10-15(6-8-18(19)37-21(34)35)36-20(38)16-7-5-14(23(28,29)30)9-17(16)24(31,32)33/h1-10,37H,11,34-35H2,(H,36,38) |
| AuxInfo | 1/1/N:3,4,5,6,2,7,1,8,9,10,21,12,13,14,16,11,15,17,18,19,20,22,23,24,31,32,33,34,35,36,37,38,39,25,26,27,28,29,30/E:(1,2)(3,4)(25,26,27)(28,29,30)(31,32,33)(34,35)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOFFFFFFFFFHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;s3d4;s5d6;s2d9;s9d11;s7d10;s8;s10d17;s11;;s12;s13;s14;s15;d20;s20;s16s19;s17s20;d19;s18s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s25;s26;s26;s27;s28;s25;/rC:-.8675,.4975,0;;-5.8556,-.6372,0;-7.5906,-.6398,0;-5.8541,-1.6424,0;-7.5891,-1.645,0;-4.1221,3.3681,0;-4.9874,3.8694,0;.8675,1.5027,0;-4.9874,1.8642,0;-.8675,1.5027,0;-6.7239,-.141,0;-6.7209,-2.1514,0;.8675,.4975,0;0,2.0104,0;-4.1177,2.3681,0;-5.8572,3.3655,0;-5.8616,2.3603,0;-2.3856,2.3732,0;-7.37,5.2427,0;-6.7254,.859,0;-6.7194,-3.1514,0;1.7328,-.0038,0;0,3.0104,0;-6.5033,5.7414,0;-8.2353,5.7439,0;-3.2502,1.8707,0;-7.3715,4.2427,0;-2.3886,3.3732,0;-6.7269,1.859,0;-5.7194,-3.1499,0;-7.7194,-3.1529,0;-6.7179,-4.1514,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-5.4234,-.3859,0;-8.0237,-.3898,0;-5.42,-1.8904,0;-8.0225,-1.8943,0;-3.6894,3.6188,0;-4.9874,4.3694,0;1.3012,1.7514,0;-4.9852,1.3642,0;-7.2254,.8583,0;-6.2254,.8598,0;-6.5025,6.2414,0;-8.2346,6.2439,0;-8.6687,5.4945,0;-3.2487,1.3707,0;-7.8048,3.9933,0;-6.0706,5.4908,0; |
| Duplicates | CHEMBL5196580_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196580_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196580_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196580_s0_p7.sdf |