| ChEBI50611_s0 (14456) |
| Formula | C20H20N2O8 |
| MW | 416.39 |
| InChIKey | OUNKRBSXIMLJRR-QRGONKILNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 10 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.44 |
| logP | 2.3018 |
| PSA | 173.26 |
| MR | 105.023 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -294.81247 |
| PM7_Total_Energy_ev | -5462.06647 |
| PM7_Electronic_Energy_ev | -42902.23288 |
| PM7_Dipole_Debye | 4.34068 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.988 |
| PM7_LUMO_Energy_ev | -0.436 |
| PM7_COSMO_Area_square_ang | 410.57 |
| PM7_COSMO_Volue_cubic_ang | 478.72 |
| PM7_Electron_Affinity_ev | 0.436 |
| PM7_Ionization_Energy_ev | 8.988 |
| PM7_Energy_Gap_ev | 8.552 |
| PM7_Global_Hardness_ev | 4.276 |
| PM7_Global_Softness_ev | 0.23386342376052385 |
| PM7_Chemical_Potential_ev | -4.712 |
| PM7_Electronigativity_ev | 4.712 |
| PM7_Back_Donation_Energy_ev | -1.069 |
| PM7_Electrophilicity_ev | 2.59622825070159 |
| OPENEYE_Name | (2~{S})-3-[3-[5-[(2~{S})-2-carboxy-2-formamido-ethyl]-2-hydroxy-phenyl]-4-hydroxy-phenyl]-2-formamido-propanoic acid |
| SMILES | c1cc(c(cc1CC(C(=O)O)NC=O)c2cc(ccc2O)CC(C(=O)O)NC=O)O |
| Canonical_SMILES | O=CN[C@H](C(=O)O)Cc1ccc(c(c1)c1cc(C[C@@H](C(=O)O)NC=O)ccc1O)O |
| InChI | 1/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)/f/h21-22,27,29H |
| InChI_3D | 1S/C20H20N2O8/c23-9-21-15(19(27)28)7-11-1-3-17(25)13(5-11)14-6-12(2-4-18(14)26)8-16(20(29)30)22-10-24/h1-6,9-10,15-16,25-26H,7-8H2,(H,21,23)(H,22,24)(H,27,28)(H,29,30)/t15-,16-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,17,18,13,14,9,10,7,8,19,20,11,12,15,16,21,22,23,24,27,28,25,29,26,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)/gE:(1,2)(3,4)/F:1,2,3,4,5,6,17,18,13,14,9,10,7,8,19,20,11,12,15,16,21,22,23,24,27,28,29,25,30,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,29)(28,30)/rA:50cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d5;s2d6;s3d7;s4d8;;;;;s9;s10;s15s17;s16s18;s13s19;s14s20;d13;d14;d15;d16;s11;s12;s15;s16;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s20;s21;s22;s27;s28;s29;s30;/rC:-.8675,.4975,0;3.47,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,.4975,0;1.735,3.0053,0;.8675,1.5027,0;1.735,2.0001,0;;2.6025,3.5028,0;0,2.0104,0;2.6025,1.4924,0;-.866,-3.5,0;3.4685,7.0028,0;1,-2,0;1.6025,5.5028,0;0,-1,0;2.6025,4.5028,0;0,-2,0;2.6025,5.5028,0;0,-3,0;2.6025,6.5028,0;-.866,-4.5,0;3.4685,8.0028,0;1.5,-2.866,0;1.1025,6.3689,0;0,3.0104,0;2.6025,.4924,0;1.5,-1.134,0;1.1025,4.6368,0;-1.3001,.2469,0;3.9026,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;1.3001,.2469,0;1.3023,3.256,0;-1.299,-3.25,0;3.9015,6.7528,0;.5,-1,0;-.5,-1,0;2.1025,4.5028,0;3.1025,4.5028,0;-.5,-2,0;3.1025,5.5028,0;.433,-3.25,0;2.1695,6.7528,0;-.433,3.2604,0;3.0355,.2424,0;2,-1.134,0;.6025,4.6368,0; |
| Duplicates | ChEBI50611_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50611_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50611_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50611_s0.sdf |