| ChEBI47691_s0_t0 (13810) |
| Formula | C20H19Cl2F3N3O8P |
| MW | 588.26 |
| InChIKey | GXXWSSFOFDWOBZ-MWRFVVHWNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 37 |
| Number_Rings | 2 |
| Number_Bonds | 58 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 11 |
| HB_Donor | 4 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 1.2 |
| logP | 4.6982 |
| PSA | 184.43 |
| MR | 126.341 |
| ABS | 0.17 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -421.90061 |
| PM7_Total_Energy_ev | -7739.90758 |
| PM7_Electronic_Energy_ev | -64780.8971 |
| PM7_Dipole_Debye | 4.02037 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.379 |
| PM7_LUMO_Energy_ev | -1.401 |
| PM7_COSMO_Area_square_ang | 469.96 |
| PM7_COSMO_Volue_cubic_ang | 604.35 |
| PM7_Electron_Affinity_ev | 1.401 |
| PM7_Ionization_Energy_ev | 9.379 |
| PM7_Energy_Gap_ev | 7.978 |
| PM7_Global_Hardness_ev | 3.989 |
| PM7_Global_Softness_ev | 0.25068939583855604 |
| PM7_Chemical_Potential_ev | -5.39 |
| PM7_Electronigativity_ev | 5.39 |
| PM7_Back_Donation_Energy_ev | -0.99725 |
| PM7_Electrophilicity_ev | 3.6415266984206567 |
| 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]phosphinic acid |
| 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)/f/h26-27,34H |
| InChI_3D | 1S/C20H20Cl2F3N3O8P/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,32,33)(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:1,2,3,4,5,6,7,8,16,15,9,10,11,12,19,17,18,13,14,20,36,37,32,33,34,21,22,23,29,25,26,24,27,30,28,31,35/E:(1,2)(3,4)(5,6)(7,8)(21,22)(23,24,25)(32,33)/CRV:28.5/rA:56cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOFFFPClClHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s10;s13;s16s17;s14;s11s14;s13s19;s12;s23;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;s30;/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,-2.6998,0;-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;-1.25,-2.433,0; |
| Duplicates | ChEBI47691_s0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47691_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47691_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47691_s0_t0.sdf |