| CHEMBL5198201_s0_t1 (2541122) |
| Formula | C18H21F2N2O11 |
| MW | 479.37 |
| InChIKey | MBBAAISZNMXNBF-YCWPTURGNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 2 |
| Number_Bonds | 56 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 6 |
| ONatoms | 13 |
| HB_Donor | 6 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 10 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.81 |
| logP | -0.0252 |
| PSA | 211.6 |
| MR | 103.324 |
| ABS | 0.11 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -521.28882 |
| PM7_Total_Energy_ev | -7046.31859 |
| PM7_Electronic_Energy_ev | -59556.97384 |
| PM7_Dipole_Debye | 14.11202 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.943 |
| PM7_LUMO_Energy_ev | 1.187 |
| PM7_COSMO_Area_square_ang | 398.4 |
| PM7_COSMO_Volue_cubic_ang | 506.33 |
| PM7_Electron_Affinity_ev | -1.187 |
| PM7_Ionization_Energy_ev | 5.943 |
| PM7_Energy_Gap_ev | 7.13 |
| PM7_Global_Hardness_ev | 3.565 |
| PM7_Global_Softness_ev | 0.2805049088359046 |
| PM7_Chemical_Potential_ev | -2.378 |
| PM7_Electronigativity_ev | 2.378 |
| PM7_Back_Donation_Energy_ev | -0.89125 |
| PM7_Electrophilicity_ev | 0.7931113604488078 |
| OPENEYE_Name | (2~{R},4~{R},5~{R},6~{R})-5-acetamido-2-[2-(difluoromethyl)-4-nitro-phenoxy]-4-hydroxy-6-[(1~{S},2~{S})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate |
| SMILES | c1cc(c(cc1N(=O)=O)C(F)F)OC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)[O-] |
| Canonical_SMILES | OC[C@@H]([C@@H]([C@@H]1O[C@](C[C@H]([C@H]1NC(=O)C)O)(Oc1ccc(cc1C(F)F)N(=O)=O)C(=O)O)O)O |
| InChI | 1/C18H22F2N2O11/c1-7(24)21-13-10(25)5-18(17(28)29,33-15(13)14(27)11(26)6-23)32-12-3-2-8(22(30)31)4-9(12)16(19)20/h2-4,10-11,13-16,23,25-27H,5-6H2,1H3,(H,21,24)(H,28,29)/p-1/fC18H21F2N2O11/h21H/q-1 |
| InChI_3D | 1S/C18H22F2N2O11/c1-7(24)21-13-10(25)5-18(17(28)29,33-15(13)14(27)11(26)6-23)32-12-3-2-8(22(30)31)4-9(12)16(19)20/h2-4,10-11,13-16,23,25-27H,5-6H2,1H3,(H,21,24)(H,28,29)/t10-,11+,13-,14+,15-,18+/m1/s1 |
| AuxInfo | 1/1/N:14,1,2,3,9,15,8,5,4,11,18,6,10,17,12,16,7,13,32,33,19,20,28,23,27,30,29,22,26,21,24,31,25/E:(19,20)(28,29)(30,31)/F:m/E:m/CRV:22.5/rA:54cCCCCCCCCCCCCCCCCCCNNOOOOOO-OOOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;s9s10;s10;s7s9;s8;;s4;s12;s15s17;s8s10;s5;d20;d7;d8;d20;s12s13;s7;s11;s15;s17;s18;s6s13;s16;s16;s1;s2;s3;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s17;s18;s19;s27;s28;s29;s30;/rC:-4.8353,2.8438,0;-3.8447,2.6732,0;-4.5408,4.5537,0;-3.5501,4.383,0;-5.1783,3.7832,0;-3.1971,3.4419,0;-1.852,1.3271,0;2.4945,-.0965,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;3.4795,.0762,0;2.1639,5.0215,0;-2.9126,5.1535,0;1.4725,3.1448,0;1.8182,4.0831,0;1.8525,.6702,0;-6.1638,3.953,0;-6.5095,4.8913,0;-2.4963,2.0919,0;2.1516,-1.0358,0;-6.8036,3.1844,0;0,2.0104,0;-2.1921,.3868,0;1.1236,-1.3417,0;2.5096,5.9598,0;2.4108,2.7991,0;.8799,4.4288,0;-1.4725,3.1448,0;-2.1422,4.516,0;-3.6831,5.7909,0;-5.1558,2.46,0;-3.6732,2.2035,0;-4.7143,5.0226,0;-1.0376,.0273,0;-1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;2.6331,4.8486,0;1.6948,5.1943,0;-2.5939,5.5387,0;1.0033,3.3177,0;2.2874,3.9103,0;2.0239,1.1399,0;.9521,-1.8113,0;3.0024,6.0447,0;2.7951,3.119,0;.795,4.9216,0; |
| Duplicates | CHEMBL5198201_s0_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198201_s0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198201_s0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198201_s0_t1.sdf |