| ChEBI47691_s0_t1 (13811) |
| Formula | C20H18Cl2F3N3O8P |
| MW | 587.26 |
| InChIKey | GXXWSSFOFDWOBZ-PICSTMSENA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 37 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 11 |
| HB_Donor | 4 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 2.15 |
| logP | 4.8068 |
| PSA | 180.59 |
| MR | 127.921 |
| ABS | 0.11 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -487.29011 |
| PM7_Total_Energy_ev | -7729.20052 |
| PM7_Electronic_Energy_ev | -64534.87699 |
| PM7_Dipole_Debye | 10.69397 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.979 |
| PM7_LUMO_Energy_ev | 0.919 |
| PM7_COSMO_Area_square_ang | 459.42 |
| PM7_COSMO_Volue_cubic_ang | 594.36 |
| PM7_Electron_Affinity_ev | -0.919 |
| PM7_Ionization_Energy_ev | 5.979 |
| PM7_Energy_Gap_ev | 6.898 |
| PM7_Global_Hardness_ev | 3.449 |
| PM7_Global_Softness_ev | 0.2899391127863149 |
| PM7_Chemical_Potential_ev | -2.53 |
| PM7_Electronigativity_ev | 2.53 |
| PM7_Back_Donation_Energy_ev | -0.86225 |
| PM7_Electrophilicity_ev | 0.9279356335169614 |
| OPENEYE_Name | [(1~{R},2~{S})-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-1-(4-nitrophenyl)propoxy]-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phosphinate |
| SMILES | c1cc(ccc1CP(=O)([O-])OC(c2ccc(cc2)N(=O)=O)C(CO)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F |
| Canonical_SMILES | OC[C@@H]([C@@H](c1ccc(cc1)N(=O)=O)O[P@](=O)(Cc1ccc(cc1)NC(=O)C(F)(F)F)O)NC(=O)C(Cl)Cl |
| InChI | 1/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/p-1/fC20H18Cl2F3N3O8P/h26-27H/q-1 |
| InChI_3D | 1S/C20H19Cl2F3N3O8P/c21-17(22)18(30)27-15(9-29)16(12-3-7-14(8-4-12)28(32)33)36-37(34,35)10-11-1-5-13(6-2-11)26-19(31)20(23,24)25/h1-8,15-17,29H,9-10H2,(H,26,31)(H,27,30)(H,34,35)/t15-,16+/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,16,15,9,10,11,12,19,17,18,13,14,20,36,37,32,33,34,21,22,23,29,25,26,24,27,28,30,31,35/E:(1,2)(3,4)(5,6)(7,8)(21,22)(23,24,25)(32,33)(34,35)/F:m/E:m/CRV:28.5/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOO-OFFFPClClHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s10;s13;s16s17;s14;s11s14;s13s19;s12;d23;d13;d14;d23;;s16;;s17;s20;s20;s20;s15d28s30s31;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s19;s21;s22;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-2.2475,-4.8675,0;-2.2475,-3.1325,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2527,-4.8675,0;-3.2527,-3.1325,0;;-1.75,-4,0;0,2.0104,0;-3.7604,-4,0;1.866,-5.5,0;-.866,3.5104,0;0,-1,0;2,-4,0;0,-4,0;1.866,-6.5,0;1,-4,0;-.866,4.5104,0;0,3.0104,0;1,-5,0;-4.7604,-4,0;-5.2604,-4.866,0;2.7321,-5,0;-1.7321,3.0104,0;-5.2604,-3.134,0;1,-2,0;3,-4,0;-1,-2,0;0,-3,0;-1.866,4.5104,0;.134,4.5104,0;-.866,5.5104,0;0,-2,0;2.866,-6.5,0;.866,-6.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9969,-5.3001,0;-1.9969,-2.6999,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5014,-5.3012,0;-3.5014,-2.6988,0;.5,-1,0;-.5,-1,0;2,-3.5,0;2,-4.5,0;0,-4.5,0;1.866,-7,0;1,-3.5,0;.433,3.2604,0;.567,-5.25,0;3.25,-3.567,0; |
| Duplicates | ChEBI47691_s0_t1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47691_s0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47691_s0_t1.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47691_s0_t1.sdf |