| CHEMBL5192147 (2534511) |
| Formula | C26H25FN4O4 |
| MW | 476.51 |
| InChIKey | JFAWWGDJBCGIDJ-LBOYIXSDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 63 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 8 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.59 |
| logP | 3.4534 |
| PSA | 98.38 |
| MR | 128.307 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -83.98066 |
| PM7_Total_Energy_ev | -5920.61031 |
| PM7_Electronic_Energy_ev | -53484.25949 |
| PM7_Dipole_Debye | 2.72629 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.042 |
| PM7_LUMO_Energy_ev | -0.621 |
| PM7_COSMO_Area_square_ang | 459.15 |
| PM7_COSMO_Volue_cubic_ang | 583.95 |
| PM7_Electron_Affinity_ev | 0.621 |
| PM7_Ionization_Energy_ev | 9.042 |
| PM7_Energy_Gap_ev | 8.421 |
| PM7_Global_Hardness_ev | 4.2105 |
| PM7_Global_Softness_ev | 0.2375014843842774 |
| PM7_Chemical_Potential_ev | -4.8315 |
| PM7_Electronigativity_ev | 4.8315 |
| PM7_Back_Donation_Energy_ev | -1.052625 |
| PM7_Electrophilicity_ev | 2.7720451549697187 |
| OPENEYE_Name | ~{N}-[(2-fluoro-3-hydroxy-phenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide |
| SMILES | c1cc(c(c(c1)O)F)CNC(=O)c2cn(nc2COC)Cc3ccc(cc3)Cn4ccccc4=O |
| Canonical_SMILES | COCc1nn(cc1C(=O)NCc1cccc(c1F)O)Cc1ccc(cc1)Cn1ccccc1=O |
| InChI | 1/C26H25FN4O4/c1-35-17-22-21(26(34)28-13-20-5-4-6-23(32)25(20)27)16-31(29-22)15-19-10-8-18(9-11-19)14-30-12-3-2-7-24(30)33/h2-12,16,32H,13-15,17H2,1H3,(H,28,34)/f/h28H |
| InChI_3D | 1S/C26H25FN4O4/c1-35-17-22-21(26(34)28-13-20-5-4-6-23(32)25(20)27)16-31(29-22)15-19-10-8-18(9-11-19)14-30-12-3-2-7-24(30)33/h2-12,16,32H,13-15,17H2,1H3,(H,28,34) |
| AuxInfo | 1/1/N:22,16,18,1,2,7,17,5,6,3,4,19,25,24,23,8,26,11,10,12,9,15,13,20,14,21,35,30,27,29,28,33,31,32,34/E:(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s3d4;s5d6;s2;d7;d12s13;s9;;d16;s16;d18;s17;s9;;s10;s11;s12;s15;d15;s8s23s27;s19s20s24;s21s25;d20;d21;s13;s22s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s18;s19;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;s33;/rC:-3.436,13.6117,0;-2.8482,12.8026,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-4.4311,13.5129,0;-.8097,8.6103,0;-.5015,9.5632,0;0,6.0208,0;0,4.0104,0;-3.2596,11.8855,0;-4.8426,12.5957,0;-4.2589,11.7774,0;.4984,9.562,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.0894,10.3722,0;2.2573,11.9923,0;0,7.0208,0;0,3.0104,0;-2.6718,11.0766,0;1.0847,10.3721,0;.8121,8.6121,0;0,8.0208,0;0,2.0104,0;-2.0839,10.2676,0;-1.735,2.0001,0;-.6827,11.2858,0;-5.8377,12.497,0;1.671,11.1822,0;-4.6683,10.865,0;-3.2313,14.0679,0;-2.3508,12.8542,0;1.3002,5.7739,0;-1.3001,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-4.7233,13.9186,0;-1.2852,8.4557,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;1.8523,12.2854,0;2.6624,11.6991,0;2.5505,12.3973,0;-.5,7.0208,0;.5,7.0208,0;.5,3.0104,0;-.5,3.0104,0;-2.2673,11.3705,0;-3.0763,10.7826,0;.6797,10.6653,0;1.4897,10.0789,0;-2.2872,9.8108,0;-6.0437,12.0414,0; |
| Duplicates | CHEMBL5192147 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192147.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192147.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192147.sdf |