| CHEMBL5188778_s0_p0 (2530775) |
| Formula | C21H22N4O7 |
| MW | 442.43 |
| InChIKey | FUIZWORATNERHR-DQNWWIQFNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 55 |
| 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 | -0.63 |
| logP | 2.3701 |
| PSA | 191.9 |
| MR | 113.959 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -231.73929 |
| PM7_Total_Energy_ev | -5688.56731 |
| PM7_Electronic_Energy_ev | -46531.95423 |
| PM7_Dipole_Debye | 8.3462 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.346 |
| PM7_LUMO_Energy_ev | -1.068 |
| PM7_COSMO_Area_square_ang | 432.89 |
| PM7_COSMO_Volue_cubic_ang | 503.4 |
| PM7_Electron_Affinity_ev | 1.068 |
| PM7_Ionization_Energy_ev | 9.346 |
| PM7_Energy_Gap_ev | 8.278 |
| PM7_Global_Hardness_ev | 4.139 |
| PM7_Global_Softness_ev | 0.24160425223483933 |
| PM7_Chemical_Potential_ev | -5.207 |
| PM7_Electronigativity_ev | 5.207 |
| PM7_Back_Donation_Energy_ev | -1.03475 |
| PM7_Electrophilicity_ev | 3.275289804300556 |
| OPENEYE_Name | (2~{S})-2-[[2-[4-(4-guanidino-3-methyl-benzoyl)oxyphenyl]acetyl]amino]butanedioic acid |
| SMILES | c1cc(c(cc1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)O)CC(=O)O)C)NC(=N)N |
| Canonical_SMILES | NC(=N)Nc1ccc(cc1C)C(=O)Oc1ccc(cc1)CC(=O)N[C@H](C(=O)O)CC(=O)O |
| InChI | 1/C21H22N4O7/c1-11-8-13(4-7-15(11)25-21(22)23)20(31)32-14-5-2-12(3-6-14)9-17(26)24-16(19(29)30)10-18(27)28/h2-8,16H,9-10H2,1H3,(H,24,26)(H,27,28)(H,29,30)(H4,22,23,25)/f/h22,24-25,27,29H,23H2 |
| InChI_3D | 1S/C21H22N4O7/c1-11-8-13(4-7-15(11)25-21(22)23)20(31)32-14-5-2-12(3-6-14)9-17(26)24-16(19(29)30)10-18(27)28/h2-8,16H,9-10H2,1H3,(H,24,26)(H,27,28)(H,29,30)(H4,22,23,25)/t16-/m0/s1 |
| AuxInfo | 1/1/N:18,2,3,1,5,6,4,7,19,20,10,9,8,12,11,21,14,15,16,13,17,22,23,25,24,27,28,30,29,31,26,32/E:(2,3)(5,6)(22,23)(27,28)(29,30)/F:18,2,3,1,5,6,4,7,19,20,10,9,8,12,11,21,14,15,16,13,17,22,23,25,24,27,30,28,31,29,26,32/E:(2,3)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;s8;;;;;s10;s9s14;s15;s16s20;w17;s17;s11s17;s14s21;d13;d14;d15;d16;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;s30;s31;/rC:-.8675,.4975,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.8675,1.5027,0;-.0015,-3.0077,0;1.7335,-3.0077,0;.8675,.4975,0;;.866,-4.5104,0;.8675,1.5027,0;0,2.0104,0;.866,-2.5,0;0,-1,0;.866,-6.5104,0;1.732,-10.0104,0;2.732,-8.0104,0;-.866,3.5104,0;1.735,2.0001,0;.866,-5.5104,0;1.732,-9.0104,0;1.732,-8.0104,0;-1.7321,3.0104,0;-.866,4.5104,0;0,3.0104,0;1.732,-7.0104,0;-.866,-1.5,0;0,-7.0104,0;2.5981,-10.5104,0;3.232,-7.1444,0;.866,-10.5104,0;3.232,-8.8764,0;.866,-1.5,0;-1.3001,.2469,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-1.3012,1.7514,0;-.4352,-2.759,0;2.1673,-2.759,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;1.366,-5.5104,0;.366,-5.5104,0;2.232,-9.0104,0;1.232,-9.0104,0;1.232,-8.0104,0;-2.1651,3.2604,0;-.433,4.7604,0;-1.299,4.7604,0;.433,3.2604,0;2.1651,-6.7604,0;.866,-11.0104,0;3.732,-8.8764,0; |
| Duplicates | CHEMBL5188778_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188778_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188778_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188778_s0_p0.sdf |