| CHEMBL5188778_s0_p7 (2530776) |
| Formula | C21H21N4O7 |
| MW | 441.42 |
| InChIKey | FUIZWORATNERHR-DQZXZNMTNA-M |
| Entry_Date | 2023-09-01 |
| Net_Charge | -1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 56 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 11 |
| HB_Donor | 5 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 0.79 |
| logP | 2.5843 |
| PSA | 194.07 |
| MR | 114.921 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -269.05697 |
| PM7_Total_Energy_ev | -5676.50744 |
| PM7_Electronic_Energy_ev | -50206.62984 |
| PM7_Dipole_Debye | 24.17015 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.854 |
| PM7_LUMO_Energy_ev | 1.004 |
| PM7_COSMO_Area_square_ang | 380.58 |
| PM7_COSMO_Volue_cubic_ang | 506.86 |
| PM7_Electron_Affinity_ev | -1.004 |
| PM7_Ionization_Energy_ev | 4.854 |
| PM7_Energy_Gap_ev | 5.858 |
| PM7_Global_Hardness_ev | 2.929 |
| PM7_Global_Softness_ev | 0.3414134516899966 |
| PM7_Chemical_Potential_ev | -1.925 |
| PM7_Electronigativity_ev | 1.925 |
| PM7_Back_Donation_Energy_ev | -0.73225 |
| PM7_Electrophilicity_ev | 0.6325751109593718 |
| OPENEYE_Name | (2~{S})-2-[[2-[4-[4-[[amino(azaniumylidene)methyl]amino]-3-methyl-benzoyl]oxyphenyl]acetyl]amino]butanedioate |
| SMILES | c1cc(c(cc1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)[O-])CC(=O)[O-])C)NC(=[NH2+])N |
| Canonical_SMILES | NC(=[NH2])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)/p-1/fC21H21N4O7/h24-25H,22-23H2/q-1 |
| InChI_3D | 1S/C21H23N4O7/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/h2-8,16,25H,9-10,22-23H2,1H3,(H,24,26)(H,27,28)(H,29,30)/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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOO-O-OHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;s8;;;;;s10;s9s14;s15;s16s20;d17;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;s22;/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;-1.7321,2.5104,0;-.433,4.7604,0;-1.299,4.7604,0;.433,3.2604,0;2.1651,-6.7604,0;-2.1651,3.2604,0; |
| Duplicates | CHEMBL5188778_s0_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188778_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188778_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188778_s0_p7.sdf |