| CHEMBL5189108_s0_p0 (2531144) |
| Formula | C20H19FN4O7 |
| MW | 446.39 |
| InChIKey | XHWITOQXWOOYIJ-DQNWWIQFNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 52 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 11 |
| HB_Donor | 5 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -0.79 |
| logP | 2.2008 |
| PSA | 191.9 |
| MR | 108.951 |
| ABS | 0.17 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -268.46593 |
| PM7_Total_Energy_ev | -5990.61867 |
| PM7_Electronic_Energy_ev | -47170.51104 |
| PM7_Dipole_Debye | 6.53203 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.721 |
| PM7_LUMO_Energy_ev | -1.276 |
| PM7_COSMO_Area_square_ang | 420.15 |
| PM7_COSMO_Volue_cubic_ang | 491.17 |
| PM7_Electron_Affinity_ev | 1.276 |
| PM7_Ionization_Energy_ev | 9.721 |
| PM7_Energy_Gap_ev | 8.445 |
| PM7_Global_Hardness_ev | 4.2225 |
| PM7_Global_Softness_ev | 0.23682652457075193 |
| PM7_Chemical_Potential_ev | -5.4985 |
| PM7_Electronigativity_ev | 5.4985 |
| PM7_Back_Donation_Energy_ev | -1.055625 |
| PM7_Electrophilicity_ev | 3.5800476317347543 |
| OPENEYE_Name | (2~{S})-2-[[2-[4-(2-fluoro-4-guanidino-benzoyl)oxyphenyl]acetyl]amino]butanedioic acid |
| SMILES | c1cc(cc(c1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)O)CC(=O)O)F)NC(=N)N |
| Canonical_SMILES | NC(=N)Nc1ccc(c(c1)F)C(=O)Oc1ccc(cc1)CC(=O)N[C@H](C(=O)O)CC(=O)O |
| InChI | 1/C20H19FN4O7/c21-14-8-11(24-20(22)23)3-6-13(14)19(31)32-12-4-1-10(2-5-12)7-16(26)25-15(18(29)30)9-17(27)28/h1-6,8,15H,7,9H2,(H,25,26)(H,27,28)(H,29,30)(H4,22,23,24)/f/h22,24-25,27,29H,23H2 |
| InChI_3D | 1S/C20H19FN4O7/c21-14-8-11(24-20(22)23)3-6-13(14)19(31)32-12-4-1-10(2-5-12)7-16(26)25-15(18(29)30)9-17(27)28/h1-6,8,15H,7,9H2,(H,25,26)(H,27,28)(H,29,30)(H4,22,23,24)/t15-/m0/s1 |
| AuxInfo | 1/1/N:2,3,4,5,6,1,18,7,19,9,10,11,8,12,20,14,15,16,13,17,32,21,22,23,24,26,27,29,28,30,25,31/E:(1,2)(4,5)(22,23)(27,28)(29,30)/F:2,3,4,5,6,1,18,7,19,9,10,11,8,12,20,14,15,16,13,17,32,21,22,23,24,26,29,27,30,28,25,31/E:(1,2)(4,5)/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s5d6;s7d8;s8;;;;;s9s14;s15;s16s19;w17;s17;s10s17;s14s20;d13;d14;d15;d16;s15;s16;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s29;s30;/rC:-.8675,.4975,0;-4.3479,3.5002,0;-5.211,1.9951,0;;-3.4759,3.0001,0;-4.339,1.495,0;.8675,1.5027,0;-.8675,1.5027,0;-5.2111,2.9951,0;.8675,.4975,0;-3.467,1.995,0;0,2.0104,0;-1.735,2.0001,0;-6.946,3.99,0;-10.4131,4.9798,0;-9.1755,3.1174,0;2.5995,.495,0;-6.0786,3.4925,0;-9.5456,4.4823,0;-8.6781,3.9849,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;-7.8106,3.4874,0;-1.7379,3.0001,0;-6.949,4.99,0;-11.2776,4.4772,0;-8.673,2.2528,0;-10.416,5.9797,0;-10.1755,3.1144,0;-2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-4.3501,4.0002,0;-5.6436,1.7444,0;0,-.5,0;-3.0444,3.2527,0;-4.339,.995,0;1.3012,1.7514,0;-6.3273,3.0588,0;-5.8298,3.9263,0;-9.7943,4.0486,0;-9.2969,4.9161,0;-8.4294,4.4186,0;3.0344,1.7444,0;3.8982,.2431,0;3.4641,-.5063,0;1.7321,-.5038,0;-7.8091,2.9874,0;-10.8498,6.2285,0;-10.4243,2.6807,0; |
| Duplicates | CHEMBL5189108_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189108_s0_p0.sdf |