| CHEMBL5189770 (2531887) |
| Formula | C23H21N5O2 |
| MW | 399.45 |
| InChIKey | PITMCNIFQKISMI-VEORKLDJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 4 |
| Number_Bonds | 54 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.61 |
| logP | 4.06138 |
| PSA | 107.45 |
| MR | 114.909 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 73.73723 |
| PM7_Total_Energy_ev | -4627.48054 |
| PM7_Electronic_Energy_ev | -36278.24582 |
| PM7_Dipole_Debye | 0.90545 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.316 |
| PM7_LUMO_Energy_ev | -1.382 |
| PM7_COSMO_Area_square_ang | 425.89 |
| PM7_COSMO_Volue_cubic_ang | 475.53 |
| PM7_Electron_Affinity_ev | 1.382 |
| PM7_Ionization_Energy_ev | 9.316 |
| PM7_Energy_Gap_ev | 7.934 |
| PM7_Global_Hardness_ev | 3.967 |
| PM7_Global_Softness_ev | 0.25207965717166625 |
| PM7_Chemical_Potential_ev | -5.349 |
| PM7_Electronigativity_ev | 5.349 |
| PM7_Back_Donation_Energy_ev | -0.99175 |
| PM7_Electrophilicity_ev | 3.6062264935719686 |
| OPENEYE_Name | 2-[(4-~{tert}-butylphenyl)methoxy]-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile |
| SMILES | C(#N)c1cc(ccc1OCc2ccc(cc2)C(C)(C)C)c3ncc4c(n3)[nH][nH]c4=O |
| Canonical_SMILES | N#Cc1cc(ccc1OCc1ccc(cc1)C(C)(C)C)c1ncc2c(n1)[nH][nH]c2=O |
| InChI | 1/C23H21N5O2/c1-23(2,3)17-7-4-14(5-8-17)13-30-19-9-6-15(10-16(19)11-24)20-25-12-18-21(26-20)27-28-22(18)29/h4-10,12H,13H2,1-3H3,(H2,25,26,27,28,29)/f/h27-28H |
| InChI_3D | 1S/C23H21N5O2/c1-23(2,3)17-7-4-14(5-8-17)13-30-19-9-6-15(10-16(19)11-24)20-25-12-18-21(26-20)27-28-22(18)29/h4-10,12H,13H2,1-3H3,(H2,25,26,27,28,29) |
| AuxInfo | 1/1/N:19,20,21,3,4,2,5,6,7,8,1,9,22,13,11,10,14,12,15,17,16,18,23,24,25,26,27,28,29,30/E:(1,2,3)(4,5)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;;;s1s8;s2d8;d9;s3d4;s5d6;s7d10;s12;s11;s12;;;;s13;s14s19s20s21;t1;s9d17;d16s17;s16;s18s27;d18;s15s22;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s27;s28;/rC:-4.3337,-1.5161,0;-1.729,-3.0149,0;-3.4673,-6.02,0;-5.2023,-6.0225,0;-3.4659,-7.0252,0;-5.2009,-7.0277,0;-2.5988,-3.5188,0;-2.5986,-1.5136,0;;-3.4684,-2.0174,0;-1.7333,-2.0149,0;.868,-.5079,0;-4.3355,-5.5238,0;-4.3327,-7.5342,0;-3.473,-3.0226,0;.868,-1.515,0;-.868,-1.5137,0;1.8258,-.1969,0;-3.3302,-9.2828,0;-5.3302,-9.2856,0;-4.3288,-10.2842,0;-4.3369,-4.5238,0;-4.3302,-9.2842,0;-5.1989,-1.0147,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;2.4178,-1.0115,0;2.1349,.7541,0;-4.3383,-3.5238,0;-1.2953,-3.2637,0;-3.035,-5.7688,0;-5.6353,-5.7725,0;-3.0318,-7.2734,0;-5.6343,-7.277,0;-2.5967,-4.0188,0;-2.5986,-1.0136,0;0,.5,0;-3.3295,-9.7828,0;-3.3309,-8.7828,0;-2.8302,-9.2821,0;-5.3295,-9.7856,0;-5.3309,-8.7856,0;-5.8302,-9.2863,0;-3.8288,-10.2835,0;-4.8288,-10.2849,0;-4.3281,-10.7842,0;-4.8369,-4.5245,0;-3.8369,-4.5231,0;1.9803,-2.3018,0;2.9178,-1.0115,0; |
| Duplicates | CHEMBL5189770 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189770.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189770.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189770.sdf |