| CHEMBL5186614 (2528469) |
| Formula | C22H24N6O4 |
| MW | 436.47 |
| InChIKey | JBPWJPNLAGHYOY-PJQSKVNONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 4 |
| Number_Bonds | 59 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.72 |
| logP | 3.5164 |
| PSA | 120.26 |
| MR | 116.706 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -40.72611 |
| PM7_Total_Energy_ev | -5322.96798 |
| PM7_Electronic_Energy_ev | -43855.33294 |
| PM7_Dipole_Debye | 8.3705 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.2 |
| PM7_LUMO_Energy_ev | -0.558 |
| PM7_COSMO_Area_square_ang | 450.94 |
| PM7_COSMO_Volue_cubic_ang | 508.78 |
| PM7_Electron_Affinity_ev | 0.558 |
| PM7_Ionization_Energy_ev | 9.2 |
| PM7_Energy_Gap_ev | 8.642 |
| PM7_Global_Hardness_ev | 4.321 |
| PM7_Global_Softness_ev | 0.23142791020597084 |
| PM7_Chemical_Potential_ev | -4.879 |
| PM7_Electronigativity_ev | 4.879 |
| PM7_Back_Donation_Energy_ev | -1.08025 |
| PM7_Electrophilicity_ev | 2.754529159916686 |
| OPENEYE_Name | ~{N}-[[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridyl]oxy]-2-pyridyl]carbamoyl]tetrahydropyran-4-carboxamide |
| SMILES | c1cc(nc(c1Oc2ccnc(c2)c3cnn(c3)C)C)NC(=O)NC(=O)C4CCOCC4 |
| Canonical_SMILES | O=C(NC(=O)C1CCOCC1)Nc1ccc(c(n1)C)Oc1ccnc(c1)c1cnn(c1)C |
| InChI | 1/C22H24N6O4/c1-14-19(32-17-5-8-23-18(11-17)16-12-24-28(2)13-16)3-4-20(25-14)26-22(30)27-21(29)15-6-9-31-10-7-15/h3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H2,25,26,27,29,30)/f/h26-27H |
| InChI_3D | 1S/C22H24N6O4/c1-14-19(32-17-5-8-23-18(11-17)16-12-24-28(2)13-16)3-4-20(25-14)26-22(30)27-21(29)15-6-9-31-10-7-15/h3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H2,25,26,27,29,30) |
| AuxInfo | 1/1/N:21,22,1,2,3,16,17,5,18,19,4,6,7,12,20,8,10,11,9,13,14,15,23,24,25,27,28,26,29,30,31,32/E:(6,7)(9,10)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s6d7;s1;s3d4;s4s8;d9;s2;;;;;s16;s17;s14s16s17;s12;;s5d11;d6;s12d13;s7s22s24;s13s15;s14s15;d14;d15;s18s19;s9s10;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:;-.8675,.4975,0;1.5121,-1.8759,0;3.2471,-1.8785,0;1.5106,-2.8811,0;4.2197,-4.3765,0;5.0273,-2.9748,0;4.1124,-3.3824,0;.8675,.4975,0;2.3803,-1.3797,0;3.2456,-2.8837,0;.8675,1.5027,0;-.8675,1.5027,0;-4.3316,1.4925,0;-2.5995,1.4976,0;-6.4918,3.1297,0;-6.1871,1.4216,0;-7.4814,2.9531,0;-7.1767,1.2451,0;-5.8497,2.363,0;2.3856,2.3732,0;6.6937,-3.6113,0;2.3774,-3.3901,0;5.1976,-4.5877,0;0,2.0104,0;5.6994,-3.7174,0;-1.735,2.0001,0;-3.467,1.995,0;-4.3286,.4925,0;-2.5966,.4976,0;-7.8289,2.01,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;1.0798,-1.6247,0;3.6801,-1.6285,0;1.0765,-3.1292,0;3.8481,-4.711,0;5.1305,-2.4856,0;-6.0588,3.3797,0;-6.6633,3.5993,0;-6.1857,.9216,0;-5.6944,1.3367,0;-7.4814,3.4531,0;-7.9736,3.0409,0;-7.6082,.9926,0;-7.0039,.7759,0;-5.5287,2.7464,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;6.7468,-4.1085,0;6.6407,-3.1141,0;7.1909,-3.5582,0;-1.7365,2.5001,0;-3.4685,2.495,0; |
| Duplicates | CHEMBL5186614 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186614.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186614.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186614.sdf |