| CHEMBL5190359_t0 (2532567) |
| Formula | C25H20N8O6 |
| MW | 528.48 |
| InChIKey | COZJPYRHGBKHLH-LKHHGCNMNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 39 |
| Number_Rings | 4 |
| Number_Bonds | 64 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 14 |
| HB_Donor | 2 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 14 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 0.68 |
| logP | 4.80588 |
| PSA | 215.78 |
| MR | 142.114 |
| ABS | 0.17 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 68.03388 |
| PM7_Total_Energy_ev | -6594.16735 |
| PM7_Electronic_Energy_ev | -56435.61891 |
| PM7_Dipole_Debye | 7.66295 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.031 |
| PM7_LUMO_Energy_ev | -2.301 |
| PM7_COSMO_Area_square_ang | 509.66 |
| PM7_COSMO_Volue_cubic_ang | 584.83 |
| PM7_Electron_Affinity_ev | 2.301 |
| PM7_Ionization_Energy_ev | 9.031 |
| PM7_Energy_Gap_ev | 6.73 |
| PM7_Global_Hardness_ev | 3.365 |
| PM7_Global_Softness_ev | 0.2971768202080238 |
| PM7_Chemical_Potential_ev | -5.666 |
| PM7_Electronigativity_ev | 5.666 |
| PM7_Back_Donation_Energy_ev | -0.84125 |
| PM7_Electrophilicity_ev | 4.770216344725111 |
| OPENEYE_Name | (~{E})-~{N}-[3-(1-~{tert}-butyl-4-oxo-5~{H}-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-2-cyano-3-(3,5-dinitrophenyl)prop-2-enamide |
| SMILES | C(#N)C(=Cc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)Nc2cccc(c2)c3c4c(nc[nH]c4=O)n(n3)C(C)(C)C |
| Canonical_SMILES | N#C/C(=Cc1cc(cc(c1)[N](=O)O)[N](=O)O)/C(=O)Nc1cccc(c1)c1nn(c2c1c(=O)[nH]cn2)C(C)(C)C |
| InChI | 1/C25H20N8O6/c1-25(2,3)31-22-20(24(35)28-13-27-22)21(30-31)15-5-4-6-17(10-15)29-23(34)16(12-26)7-14-8-18(32(36)37)11-19(9-14)33(38)39/h4-11,13H,1-3H3,(H,29,34)(H,27,28,35)/f/h28-29H |
| InChI_3D | 1S/C25H22N8O6/c1-25(2,3)31-22-20(24(35)28-13-27-22)21(30-31)15-5-4-6-17(10-15)29-23(34)16(12-26)7-14-8-18(32(36)37)11-19(9-14)33(38)39/h4-11,13H,1-3H3,(H,29,34)(H,36,37)(H,38,39)(H,27,28,35)/b16-7+ |
| AuxInfo | 1/1/N:22,23,24,2,3,4,19,6,7,5,8,1,17,11,9,20,12,13,14,10,15,16,21,18,25,26,28,30,31,27,29,32,33,37,36,34,38,35,39/E:(1,2,3)(8,9)(18,19)(32,33)(36,37,38,39)/F:m/E:m/CRV:32.5,33.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s3d5;;d6s7;d4s5;s6d8;d7s8;s9s10;d10;;s10;s11;s1w19;s20;;;;s22s23s24;t1;d15;s16d17;s16s25s27;s17s18;s12s21;s13;s14;s32;s33;d18;d21;d32;d33;s2;s3;s4;s5;s6;s7;s8;s17;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:6.3662,2.547,0;1.7717,2.4507,0;1.4668,1.4983,0;2.7547,2.6611,0;3.1178,.9645,0;7.6529,3.7087,0;7.2922,5.4059,0;8.9423,4.8697,0;2.1348,.7541,0;.868,-.5079,0;6.9816,4.45,0;3.4327,1.9191,0;8.6316,3.9138,0;8.2742,5.6207,0;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;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;9.2997,3.1696,0;8.5832,6.5717,0;10.2781,3.3761,0;7.9141,7.3149,0;0,1,0;4.048,3.8221,0;8.9892,2.219,0;9.5614,6.7796,0;1.4361,2.8213,0;.9779,1.3937,0;2.9071,3.1373,0;3.4518,.5924,0;7.4983,3.2332,0;6.9566,5.7765,0;9.4317,4.9722,0;-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;-1.3017,-.2592,0;4.7456,1.7573,0; |
| Duplicates | CHEMBL5190359_t0;CHEMBL5190359_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190359_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190359_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190359_t0.sdf |