| CHEMBL5194758 (2537394) |
| Formula | C26H24N6O3 |
| MW | 468.51 |
| InChIKey | HVIHBNKZXQWXIL-CYSPOYASNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 35 |
| Number_Rings | 4 |
| Number_Bonds | 62 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 9 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 9 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.93 |
| logP | 4.16888 |
| PSA | 125.69 |
| MR | 134.123 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 29.55955 |
| PM7_Total_Energy_ev | -5518.60464 |
| PM7_Electronic_Energy_ev | -47548.95906 |
| PM7_Dipole_Debye | 4.57437 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.698 |
| PM7_LUMO_Energy_ev | -0.946 |
| PM7_COSMO_Area_square_ang | 483.85 |
| PM7_COSMO_Volue_cubic_ang | 552.77 |
| PM7_Electron_Affinity_ev | 0.946 |
| PM7_Ionization_Energy_ev | 8.698 |
| PM7_Energy_Gap_ev | 7.752 |
| PM7_Global_Hardness_ev | 3.876 |
| PM7_Global_Softness_ev | 0.2579979360165119 |
| PM7_Chemical_Potential_ev | -4.822 |
| PM7_Electronigativity_ev | 4.822 |
| PM7_Back_Donation_Energy_ev | -0.969 |
| PM7_Electrophilicity_ev | 2.9994432404540765 |
| OPENEYE_Name | (~{E})-~{N}-[3-(1-~{tert}-butyl-4-oxo-5~{H}-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-cyano-3-(4-methoxyphenyl)prop-2-enamide |
| SMILES | C(#N)C(=Cc1ccc(cc1)OC)C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C |
| Canonical_SMILES | N#C/C(=Cc1ccc(cc1)OC)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C |
| InChI | 1/C26H24N6O3/c1-26(2,3)32-23-21(25(34)29-15-28-23)22(31-32)17-6-5-7-19(13-17)30-24(33)18(14-27)12-16-8-10-20(35-4)11-9-16/h5-13,15H,1-4H3,(H,30,33)(H,28,29,34)/f/h29-30H |
| InChI_3D | 1S/C26H24N6O3/c1-26(2,3)32-23-21(25(34)29-15-28-23)22(31-32)17-6-5-7-19(13-17)30-24(33)18(14-27)12-16-8-10-20(35-4)11-9-16/h5-13,15H,1-4H3,(H,30,33)(H,28,29,34)/b18-12+ |
| AuxInfo | 1/1/N:22,23,24,25,2,3,6,4,5,7,8,19,9,1,17,12,10,20,13,14,11,15,16,21,18,26,27,29,31,32,28,30,34,33,35/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;;s3d9;;s4d5;d6s9;s7d8;s10s11;d11;;s11;s12;s1w19;s20;;;;;s22s23s24;t1;d15;s16d17;s16s26s28;s17s18;s13s21;d18;d21;s14s25;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s31;s32;/rC:6.3662,2.547,0;1.7717,2.4507,0;1.4668,1.4983,0;7.2865,5.4024,0;7.6496,3.7058,0;2.7547,2.6611,0;8.2694,5.6128,0;8.6326,3.9162,0;3.1178,.9645,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;8.9474,4.8707,0;1.8258,-.1969,0;.868,-1.515,0;-.868,-1.5137,0;;6.0037,4.2407,0;5.6961,3.2892,0;4.7182,3.0799,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.0858,-2.4684,0;10.233,6.0315,0;2.1348,-2.7774,0;7.0364,1.8048,0;2.4178,-1.0115,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;4.4105,2.1284,0;0,1,0;4.048,3.8221,0;9.9253,5.08,0;1.4361,2.8213,0;.9779,1.3937,0;6.9509,5.773,0;7.4951,3.2303,0;2.9071,3.1373,0;8.4219,6.089,0;8.9665,3.5441,0;3.4518,.5924,0;-1.3007,-1.7643,0;5.6686,4.6118,0;2.9193,-3.574,0;1.9682,-3.8829,0;2.5982,-4.204,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9314,-1.9929,0;3.2403,-2.9439,0;3.5614,-2.3139,0;9.7572,6.1854,0;10.7087,5.8777,0;10.3868,6.5073,0;-1.3017,-.2592,0;4.7456,1.7573,0; |
| Duplicates | CHEMBL5194758 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194758.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194758.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194758.sdf |