| CHEMBL5188034_s0_t0 (2529975) |
| Formula | C23H21N2O9PS |
| MW | 532.46 |
| InChIKey | NNEPDMSXTZNJNT-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 | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 11 |
| HB_Donor | 4 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 1.88 |
| logP | 4.9713 |
| PSA | 200.51 |
| MR | 129.03 |
| ABS | 0.17 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -318.90419 |
| PM7_Total_Energy_ev | -6491.69005 |
| PM7_Electronic_Energy_ev | -56109.73795 |
| PM7_Dipole_Debye | 3.96261 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.858 |
| PM7_LUMO_Energy_ev | -2.218 |
| PM7_COSMO_Area_square_ang | 468.21 |
| PM7_COSMO_Volue_cubic_ang | 561.73 |
| PM7_Electron_Affinity_ev | 2.218 |
| PM7_Ionization_Energy_ev | 8.858 |
| PM7_Energy_Gap_ev | 6.64 |
| PM7_Global_Hardness_ev | 3.32 |
| PM7_Global_Softness_ev | 0.30120481927710846 |
| PM7_Chemical_Potential_ev | -5.538 |
| PM7_Electronigativity_ev | 5.538 |
| PM7_Back_Donation_Energy_ev | -0.83 |
| PM7_Electrophilicity_ev | 4.618892168674699 |
| OPENEYE_Name | 4-[[(~{R})-(4,5-dihydroxy-9,10-dioxo-2-anthryl)-dimethoxyphosphoryl-methyl]amino]benzenesulfonamide |
| SMILES | c1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)C(Nc4ccc(cc4)S(=O)(=O)N)P(=O)(OC)OC)C2=O |
| Canonical_SMILES | COP(=O)([C@H](c1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1)Nc1ccc(cc1)S(=O)(=O)N)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/h3-11,23,25-27H,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/h3-11,23,25-27H,1-2H3,(H2,24,31,32)/t23-/m1/s1 |
| 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:57cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;s2;d8;d10;s11;s8d9;s3d4;d5s12;s9d13;s6d7;s10s11;s12s13;;;s14;;s15s23;d19;d20;;;;s16;s17;s21;s22;s23d28s33s34;s18s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s22;s23;s24;s24;s25;s31;s32;/rC:0,1.0056,0;.8679,1.5134,0;7.7326,3.6109,0;6.2306,4.4794,0;;8.2358,4.4811,0;6.7338,5.3496,0;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;6.7326,3.6145,0;.8679,-.4978,0;4.3422,-.5013,0;7.7389,5.3549,0;2.6012,1.5123,0;2.6038,-.4989,0;8.9636,2.015,0;8.2298,-.7166,0;6.7315,1.8824,0;8.74,7.0863,0;6.2321,2.7488,0;2.5985,2.5123,0;2.6028,-1.4989,0;6.3646,.5166,0;9.1052,5.72,0;7.3738,6.7212,0;.8676,-1.4978,0;4.3412,-1.5013,0;8.0973,1.5155,0;7.7304,.1497,0;7.2309,1.0161,0;8.2395,6.2206,0;-.4337,1.2543,0;.8679,2.0134,0;7.9817,3.1774,0;5.7306,4.479,0;-.4327,-.2506,0;8.7358,4.4794,0;6.4828,5.782,0;4.3406,2.0149,0;5.6486,-.2501,0;9.2134,1.5818,0;8.7139,2.4482,0;9.3968,2.2647,0;7.7967,-.9663,0;8.663,-.4669,0;8.4796,-1.1498,0;7.1647,2.1322,0;9.24,7.086,0;8.4903,7.5195,0;5.7321,2.7491,0;1.3005,-1.7479,0;4.7739,-1.7517,0; |
| Duplicates | CHEMBL5188034_s0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188034_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188034_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188034_s0_t0.sdf |