| CHEMBL5196580_s0_p0 (2539384) |
| Formula | C24H17F9N4O2 |
| MW | 564.42 |
| InChIKey | KUDURRFQVRSXDL-RYOMBEPQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 39 |
| Number_Rings | 3 |
| Number_Bonds | 58 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 3 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 5.27 |
| logP | 7.8257 |
| PSA | 100.23 |
| MR | 122.245 |
| ABS | 0.17 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -438.3043 |
| PM7_Total_Energy_ev | -8704.37849 |
| PM7_Electronic_Energy_ev | -64370.83239 |
| PM7_Dipole_Debye | 3.22092 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.62 |
| PM7_LUMO_Energy_ev | -1.945 |
| PM7_COSMO_Area_square_ang | 504.54 |
| PM7_COSMO_Volue_cubic_ang | 570.18 |
| PM7_Electron_Affinity_ev | 1.945 |
| PM7_Ionization_Energy_ev | 8.62 |
| PM7_Energy_Gap_ev | 6.675 |
| PM7_Global_Hardness_ev | 3.3375 |
| PM7_Global_Softness_ev | 0.299625468164794 |
| PM7_Chemical_Potential_ev | -5.2825 |
| PM7_Electronigativity_ev | 5.2825 |
| PM7_Back_Donation_Energy_ev | -0.834375 |
| PM7_Electrophilicity_ev | 4.18049531835206 |
| OPENEYE_Name | ~{N}-[4-guanidino-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2,4-bis(trifluoromethyl)benzamide |
| SMILES | c1cc(cc(c1C(=O)Nc2ccc(c(c2)OCc3ccc(cc3)C(F)(F)F)NC(=N)N)C(F)(F)F)C(F)(F)F |
| Canonical_SMILES | NC(=N)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)/f/h34,36-37H,35H2 |
| InChI_3D | 1S/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) |
| 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:(1,2)(3,4)(25,26,27)(28,29,30)(31,32,33)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFFFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;;s1;s3d4;s5d6;s2d9;s9d11;s7d10;s8;s10d17;s11;;s12;s13;s14;s15;w20;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;/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;-6.721,4.8667,0;-6.7254,.859,0;-6.7194,-3.1514,0;1.7328,-.0038,0;0,3.0104,0;-5.8543,5.3655,0;-7.5863,5.368,0;-3.2502,1.8707,0;-6.7225,3.8667,0;-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;-5.8536,5.8655,0;-7.5856,5.868,0;-8.0197,5.1186,0;-3.2487,1.3707,0;-7.1559,3.6173,0; |
| Duplicates | CHEMBL5196580_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196580_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196580_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196580_s0_p0.sdf |