| CHEMBL109658_m2_s0_t1 (10391) |
| Formula | C44H46N3O17S |
| MW | 920.92 |
| InChIKey | ZGNBHJNDZVXOKV-UQWRZXJGNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 112 |
| Number_Heavy_Atoms | 65 |
| Number_Rings | 8 |
| Number_Bonds | 119 |
| Rotat_Bonds | 20 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 14 |
| ONatoms | 20 |
| HB_Donor | 7 |
| HB_Acceptor | 13 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 15 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 20 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -0.71 |
| logP | -0.0773 |
| PSA | 330.72 |
| MR | 227.393 |
| ABS | 0.11 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -585.17519 |
| PM7_Total_Energy_ev | -11779.95237 |
| PM7_Electronic_Energy_ev | -138202.55229 |
| PM7_Dipole_Debye | 35.91786 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.282 |
| PM7_LUMO_Energy_ev | -1.127 |
| PM7_COSMO_Area_square_ang | 805.79 |
| PM7_COSMO_Volue_cubic_ang | 1012.94 |
| PM7_Electron_Affinity_ev | 1.127 |
| PM7_Ionization_Energy_ev | 5.282 |
| PM7_Energy_Gap_ev | 4.155 |
| PM7_Global_Hardness_ev | 2.0775 |
| PM7_Global_Softness_ev | 0.4813477737665463 |
| PM7_Chemical_Potential_ev | -3.2045 |
| PM7_Electronigativity_ev | 3.2045 |
| PM7_Back_Donation_Energy_ev | -0.519375 |
| PM7_Electrophilicity_ev | 2.471436883273165 |
| OPENEYE_Name | (2~{S},3~{R},6~{R},7~{Z})-3-[[(2~{R},3~{R},4~{R},6~{R})-6-[[(1~{S},3~{S},4~{a}~{R},5~{R},12~{S},12~{a}~{S})-3,5,12-trihydroxy-3-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10-methoxy-6,11-dioxo-2,4,4~{a},5,12,12~{a}-hexahydro-1~{H}-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]carbamoyloxymethyl]-8-oxo-7-(2-phenylacetyl)imino-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate |
| SMILES | c1ccc(cc1)CC(=O)N=C2C(=O)N3C2SCC(C3C(=O)[O-])COC(=O)NC4CC(OC(C4O)C)OC5CC(CC6C5C(C7=C(C6O)C(=O)c8cccc(c8C7=O)OC)O)(C(C=O)O)O |
| Canonical_SMILES | O=C[C@H]([C@@]1(O)C[C@H](O[C@@H]2O[C@H](C)[C@@H]([C@@H](C2)NC(=O)OC[C@@H]2CS[C@H]3N([C@@H]2C(=O)O)C(=O)/C/3=N/C(=O)Cc2ccccc2)O)[C@H]2[C@@H](C1)[C@@H](O)C1=C([C@H]2O)C(=O)c2c(C1=O)cccc2OC)O |
| InChI | 1/C44H47N3O17S/c1-18-35(51)23(45-43(59)62-16-20-17-65-41-33(40(56)47(41)34(20)42(57)58)46-27(50)11-19-7-4-3-5-8-19)12-28(63-18)64-25-14-44(60,26(49)15-48)13-22-30(25)39(55)32-31(37(22)53)36(52)21-9-6-10-24(61-2)29(21)38(32)54/h3-10,15,18,20,22-23,25-26,28,30,34-35,37,39,41,49,51,53,55,60H,11-14,16-17H2,1-2H3,(H,45,59)(H,57,58)/p-1/fC44H46N3O17S/h45H/q-1 |
| InChI_3D | 1S/C44H47N3O17S/c1-18-35(51)23(45-43(59)62-16-20-17-65-41-33(40(56)47(41)34(20)42(57)58)46-27(50)11-19-7-4-3-5-8-19)12-28(63-18)64-25-14-44(60,26(49)15-48)13-22-30(25)39(55)32-31(37(22)53)36(52)21-9-6-10-24(61-2)29(21)38(32)54/h3-10,15,18,20,22-23,25-26,28,30,34-35,37,39,41,49,51,53,55,60H,11-14,16-17H2,1-2H3,(H,45,59)(H,57,58)/b46-33-/t18-,20-,22-,23-,25+,26-,28+,30-,34+,35+,37-,39+,41-,44+/m1/s1 |
| AuxInfo | 1/1/N:40,41,1,2,3,4,6,7,5,8,42,26,25,27,44,43,24,36,11,18,9,31,33,12,34,21,22,38,10,32,15,16,30,17,35,13,28,14,29,19,37,20,23,39,47,46,45,61,53,54,59,49,57,50,58,51,48,52,55,60,62,63,56,64,65/E:(4,5)(7,8)(57,58)/F:m/E:m/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOO-OOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s9;s10;s13;s14d15;;s17;;s17;;;;s18;;;;s15;s16;s19;s25s28;s29s31;s26;s27s32;s33;s35;s30;s26;s21s25s27;s36;;s11s22;s18;s21;s17s19s37;s22w30;s23s33;d20;d13;d14;d19;s20;s21;d22;d23;s36s38;s28;s29;s35;s39;d44;s12s41;s23s43;s34s38;s24s37;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s21;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s47;s53;s57;s58;s59;s60;/rC:-7.2517,4.2899,0;-6.2865,4.5515,0;-7.5133,3.3247,0;11.6212,3.1909,0;11.2929,4.1413,0;-5.5757,3.8407,0;-6.8026,2.6139,0;10.9665,2.4275,0;10.3036,4.3209,0;9.6479,3.5584,0;-5.8301,2.8683,0;9.9836,2.6147,0;9.9765,5.2689,0;8.6653,3.7439,0;8.9859,5.4538,0;8.3295,4.6888,0;-.8716,-.4998,0;;-2.7429,.0003,0;-1.5152,-1.2651,0;6.9417,9.3579,0;-4.4159,1.4541,0;3.0517,1.414,0;.0001,1.0055,0;7.3301,7.5369,0;3.6566,4.5875,0;5.683,6.9475,0;8.6572,6.4038,0;7.3442,4.8739,0;-2.7429,1.0058,0;7.6641,6.5882,0;7.0114,5.8195,0;3.01,3.8246,0;6.0248,5.9995,0;2.025,3.9974,0;1.6831,4.9426,0;-1.7374,1.0058,0;3.3147,5.5327,0;6.3357,7.7161,0;.5557,6.281,0;9.6651,.9122,0;-5.123,2.1612,0;1.7237,.3021,0;7.2879,10.296,0;-1.7375,.0003,0;-3.45,1.7129,0;2.4097,2.1807,0;-2.4998,-1.0904,0;10.6295,6.0262,0;8.0149,2.9842,0;-3.45,-.7068,0;-1.1742,-2.2052,0;6.0035,9.7041,0;-4.6748,.4882,0;4.0367,1.5866,0;2.3262,5.7151,0;9.6443,6.564,0;6.3575,4.7109,0;.3013,3.6953,0;4.8248,8.599,0;8.2735,10.4652,0;9.3329,1.8554,0;2.7087,.4747,0;4.3002,5.7025,0;-.8713,1.5112,0;-7.6053,4.6434,0;-6.1578,5.0346,0;-7.9965,3.196,0;12.1123,3.0973,0;11.6184,4.5209,0;-5.0932,3.9715,0;-6.9334,2.1313,0;11.1318,1.9556,0;-.551,-.8835,0;.1701,-.4702,0;7.4107,9.1848,0;.1718,1.4751,0;.4924,.9183,0;7.8232,7.6196,0;7.3332,8.0369,0;3.9764,4.2032,0;4.0903,4.8362,0;5.3635,7.3321,0;5.249,6.6992,0;8.6629,6.9038,0;7.3387,4.3739,0;7.1724,6.6791,0;7.5031,5.7286,0;3.4423,3.5733,0;6.0223,5.4995,0;2.025,3.4974,0;1.2501,4.6926,0;-1.8679,1.4885,0;3.3177,6.0327,0;.9381,6.6032,0;.1733,5.9589,0;.2335,6.6635,0;10.1367,1.0783,0;9.1935,.7461,0;9.8312,.4406,0;-4.7695,2.5147,0;-5.4766,1.8076,0;1.6374,.7946,0;1.81,-.1904,0;6.9682,10.6805,0;1.9172,2.0944,0;5.9189,10.1969,0;9.8217,7.0315,0;6.1814,4.2429,0;.1298,3.2256,0;4.3905,8.3513,0; |
| Duplicates | CHEMBL109658_m2_s0_t1;CHEMBL1205537_s0_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109658_m2_s0_t1.sdf |