| CHEMBL5188034_s0_t1 (2529976) |
| Formula | C23H21N2O9PS |
| MW | 532.46 |
| InChIKey | JRNJTHPVVWBNAO-PECIQRARNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 36 |
| Number_Rings | 4 |
| Number_Bonds | 60 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 11 |
| HB_Donor | 5 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 1.55 |
| logP | 5.8081 |
| PSA | 207.16 |
| MR | 134.684 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -308.6921 |
| PM7_Total_Energy_ev | -6491.09606 |
| PM7_Electronic_Energy_ev | -57692.6814 |
| PM7_Dipole_Debye | 1.83946 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.979 |
| PM7_LUMO_Energy_ev | -1.714 |
| PM7_COSMO_Area_square_ang | 450.56 |
| PM7_COSMO_Volue_cubic_ang | 572.98 |
| PM7_Electron_Affinity_ev | 1.714 |
| PM7_Ionization_Energy_ev | 7.979 |
| PM7_Energy_Gap_ev | 6.265 |
| PM7_Global_Hardness_ev | 3.1325 |
| PM7_Global_Softness_ev | 0.3192338387869114 |
| PM7_Chemical_Potential_ev | -4.8465 |
| PM7_Electronigativity_ev | 4.8465 |
| PM7_Back_Donation_Energy_ev | -0.783125 |
| PM7_Electrophilicity_ev | 3.7491719473264165 |
| OPENEYE_Name | 4-[(~{E})-[dimethoxyphosphoryl-(4,5,9,10-tetrahydroxy-2-anthryl)methylene]amino]benzenesulfonamide |
| SMILES | c1cc2c(c(c1)O)c(c3c(c2O)cc(cc3O)C(=Nc4ccc(cc4)S(=O)(=O)N)P(=O)(OC)OC)O |
| Canonical_SMILES | COP(=O)(/C(=N/c1ccc(cc1)S(=O)(=O)N)/c1cc(O)c2c(c1)c(O)c1c(c2O)c(O)ccc1)OC |
| InChI | 1/C23H21N2O9PS/c1-33-35(30,34-2)23(25-13-6-8-14(9-7-13)36(24,31)32)12-10-16-20(18(27)11-12)22(29)19-15(21(16)28)4-3-5-17(19)26/h3-11,26-29H,1-2H3,(H2,24,31,32)/f/h24H2 |
| InChI_3D | 1S/C23H21N2O9PS/c1-33-35(30,34-2)23(25-13-6-8-14(9-7-13)36(24,31)32)12-10-16-20(18(27)11-12)22(29)19-15(21(16)28)4-3-5-17(19)26/h3-11,26-29H,1-2H3,(H2,24,31,32)/b25-23+ |
| AuxInfo | 1/1/N:21,22,1,2,5,3,4,6,7,8,9,14,15,18,10,11,16,17,12,13,19,20,23,24,25,31,32,26,27,28,29,30,33,34,35,36/E:(1,2)(6,7)(8,9)(31,32)(33,34)/F:m/E:m/CRV:36.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;s10;s11;s8d9;s3d4;d5s12;s9d13;s6d7;d10s11;d12s13;;;s14;;s15w23;s19;s20;;;;s16;s17;s21;s22;s23d28s33s34;s18s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s24;s24;s26;s27;s31;s32;/rC:0,1.0056,0;.8679,1.5134,0;7.8135,-1.2408,0;6.0785,-1.2397,0;;7.8129,-2.246,0;6.0779,-2.2449,0;4.3415,1.5149,0;5.2158,.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;5.2154,1.0084,0;6.9463,-.7427,0;.8679,-.4978,0;4.3422,-.5013,0;6.945,-2.7531,0;2.6012,1.5123,0;2.6038,-.4989,0;8.0824,2.5066,0;6.0837,4.5078,0;6.0817,1.5078,0;6.9438,-4.7531,0;6.9475,1.0073,0;2.5985,2.5123,0;2.6028,-1.4989,0;5.0824,2.5085,0;7.9444,-3.7537,0;5.9444,-3.7525,0;.8676,-1.4978,0;4.3412,-1.5013,0;7.0824,2.5072,0;6.083,3.5078,0;6.0824,2.5078,0;6.9444,-3.7531,0;-.4337,1.2543,0;.8679,2.0134,0;8.2463,-.9904,0;5.646,-.9887,0;-.4327,-.2506,0;8.2465,-2.495,0;5.644,-2.4933,0;4.3406,2.0149,0;5.6486,-.2501,0;8.0821,2.0066,0;8.0827,3.0066,0;8.5824,2.5062,0;5.5837,4.5082,0;6.5837,4.5075,0;6.084,5.0078,0;7.3766,-5.0034,0;6.5106,-5.0028,0;2.1648,2.7611,0;3.0356,-1.7493,0;1.3005,-1.7479,0;4.7739,-1.7517,0; |
| Duplicates | CHEMBL5188034_s0_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188034_s0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188034_s0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188034_s0_t1.sdf |