| DB09093_p0_t0 (8747) |
| Formula | C22H23ClN2O8 |
| MW | 478.89 |
| InChIKey | CYDMQBQPVICBEU-PECIQRARNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 4 |
| Number_Bonds | 59 |
| Rotat_Bonds | 7 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 5 |
| ONatoms | 10 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.98 |
| logP | 1.1393 |
| PSA | 181.62 |
| MR | 115.228 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -286.37224 |
| PM7_Total_Energy_ev | -6013.81865 |
| PM7_Electronic_Energy_ev | -55185.03873 |
| PM7_Dipole_Debye | 6.91568 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.25 |
| PM7_LUMO_Energy_ev | -1.54 |
| PM7_COSMO_Area_square_ang | 401.02 |
| PM7_COSMO_Volue_cubic_ang | 503.66 |
| PM7_Electron_Affinity_ev | 1.54 |
| PM7_Ionization_Energy_ev | 9.25 |
| PM7_Energy_Gap_ev | 7.71 |
| PM7_Global_Hardness_ev | 3.855 |
| PM7_Global_Softness_ev | 0.2594033722438392 |
| PM7_Chemical_Potential_ev | -5.395 |
| PM7_Electronigativity_ev | 5.395 |
| PM7_Back_Donation_Energy_ev | -0.96375 |
| PM7_Electrophilicity_ev | 3.7751005188067444 |
| OPENEYE_Name | (4~{S},4~{a}~{S},5~{a}~{S},6~{S},12~{a}~{S})-7-chloro-4-(dimethylamino)-3,6,10,12,12~{a}-pentahydroxy-6-methyl-1,11-dioxo-4,4~{a},5,5~{a}-tetrahydrotetracene-2-carboxamide |
| SMILES | c1cc(c2c(c1O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2(C)O)N(C)C)O)C(=O)N)O)O)Cl |
| Canonical_SMILES | CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)O)C |
| InChI | 1/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/f/h24H2 |
| InChI_3D | 1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1 |
| AuxInfo | 1/1/N:20,21,22,2,1,14,15,17,6,5,9,3,8,4,16,7,10,11,12,13,18,19,33,23,24,28,25,29,30,26,27,31,32/E:(2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;;s7;d8;d9;s8;s8;;s9s14;s10;s14s16;s4s15;s11s12s17;s18;;;s13;s16s21s22;d7;d12;d13;s5;s10;s11;s18;s19;s6;s1;s2;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s28;s29;s30;s31;s32;/rC:;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;2.6012,1.5123,0;5.2104,0,0;1.9555,2.2759,0;8.2017,2.6681,0;6.8801,3.7877,0;7.8097,-1.514,0;7.2177,2.8464,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;3.724,2.8546,0;4.3456,.5022,0;.8679,2.5134,0;-.4327,-.2506,0;-.4337,1.2543,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;2.3373,2.5987,0;1.5737,1.953,0;1.6326,2.6577,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3508,3.9564,0;6.4095,3.6189,0;6.7113,4.2583,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;3.5523,3.3242,0;3.912,.2533,0; |
| Duplicates | DB09093_p0_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09093_p0_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09093_p0_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09093_p0_t0.sdf |