| CHEMBL5195621_m2_s0_p0 (2538355) |
| Formula | C20H20N4O7 |
| MW | 428.4 |
| InChIKey | CDBHBCBAJDODIF-GEAXSRILNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 31 |
| 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 | -0.92 |
| logP | 2.0617 |
| PSA | 191.9 |
| MR | 108.993 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -223.44148 |
| PM7_Total_Energy_ev | -5538.4907 |
| PM7_Electronic_Energy_ev | -43985.46131 |
| PM7_Dipole_Debye | 5.42925 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.496 |
| PM7_LUMO_Energy_ev | -1.108 |
| PM7_COSMO_Area_square_ang | 415.71 |
| PM7_COSMO_Volue_cubic_ang | 480.26 |
| PM7_Electron_Affinity_ev | 1.108 |
| PM7_Ionization_Energy_ev | 9.496 |
| PM7_Energy_Gap_ev | 8.388 |
| PM7_Global_Hardness_ev | 4.194 |
| PM7_Global_Softness_ev | 0.23843586075345732 |
| PM7_Chemical_Potential_ev | -5.302 |
| PM7_Electronigativity_ev | 5.302 |
| PM7_Back_Donation_Energy_ev | -1.0485 |
| PM7_Electrophilicity_ev | 3.351359561278016 |
| OPENEYE_Name | (2~{S})-2-[[2-[4-(4-guanidinobenzoyl)oxyphenyl]acetyl]amino]butanedioic acid |
| SMILES | c1cc(ccc1C(=O)Oc2ccc(cc2)CC(=O)NC(C(=O)O)CC(=O)O)NC(=N)N |
| Canonical_SMILES | NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(=O)N[C@H](C(=O)O)CC(=O)O |
| InChI | 1/C20H20N4O7/c21-20(22)23-13-5-3-12(4-6-13)19(30)31-14-7-1-11(2-8-14)9-16(25)24-15(18(28)29)10-17(26)27/h1-8,15H,9-10H2,(H,24,25)(H,26,27)(H,28,29)(H4,21,22,23)/f/h21,23-24,26,28H,22H2 |
| InChI_3D | 1S/C20H20N4O7/c21-20(22)23-13-5-3-12(4-6-13)19(30)31-14-7-1-11(2-8-14)9-16(25)24-15(18(28)29)10-17(26)27/h1-8,15H,9-10H2,(H,24,25)(H,26,27)(H,28,29)(H4,21,22,23)/t15-/m0/s1 |
| AuxInfo | 1/1/N:3,4,1,2,5,6,7,8,18,19,10,9,11,12,20,14,15,16,13,17,21,22,23,24,26,27,29,28,30,25,31/E:(1,2)(3,4)(5,6)(7,8)(21,22)(26,27)(28,29)/F:3,4,1,2,5,6,7,8,18,19,10,9,11,12,20,14,15,16,13,17,21,22,23,24,26,29,27,30,28,25,31/E:(1,2)(3,4)(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;;;;s10s14;s15;s16s19;w17;s17;s11s17;s14s20;d13;d14;d15;d16;s15;s16;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s22;s22;s23;s24;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;.866,-4.5104,0;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;.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;1.3001,.2469,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4352,-2.759,0;2.1673,-2.759,0;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;1.299,4.7604,0;.433,4.7604,0;-.433,3.2604,0;2.1651,-6.7604,0;.866,-11.0104,0;3.732,-8.8764,0; |
| Duplicates | CHEMBL5195621_m2_s0_p0;CHEMBL5222432_s0_p0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195621_m2_s0_p0.sdf |