| ChEBI193893_s0_p0 (107219) |
| Formula | C20H27N3O8S |
| MW | 469.51 |
| InChIKey | RDVFRNFKMYFILS-YLKJJPGGNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 1 |
| Number_Bonds | 59 |
| Rotat_Bonds | 20 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 11 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -4.86 |
| logP | 0.6281 |
| PSA | 221.42 |
| MR | 115.106 |
| ABS | 0.17 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -323.28287 |
| PM7_Total_Energy_ev | -5919.81371 |
| PM7_Electronic_Energy_ev | -53708.2625 |
| PM7_Dipole_Debye | 2.16258 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.925 |
| PM7_LUMO_Energy_ev | -0.387 |
| PM7_COSMO_Area_square_ang | 400.98 |
| PM7_COSMO_Volue_cubic_ang | 556.78 |
| PM7_Electron_Affinity_ev | 0.387 |
| PM7_Ionization_Energy_ev | 8.925 |
| PM7_Energy_Gap_ev | 8.538 |
| PM7_Global_Hardness_ev | 4.269 |
| PM7_Global_Softness_ev | 0.23424689622862496 |
| PM7_Chemical_Potential_ev | -4.656 |
| PM7_Electronigativity_ev | 4.656 |
| PM7_Back_Donation_Energy_ev | -1.06725 |
| PM7_Electrophilicity_ev | 2.5390414617006325 |
| OPENEYE_Name | (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S},2~{S})-2-formyl-3-hydroxy-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid |
| SMILES | c1ccc(cc1)C(C(C=O)CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N |
| Canonical_SMILES | OC[C@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C=O |
| InChI | 1/C20H27N3O8S/c21-14(20(30)31)6-7-16(26)23-15(19(29)22-8-17(27)28)11-32-18(13(9-24)10-25)12-4-2-1-3-5-12/h1-5,9,13-15,18,25H,6-8,10-11,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/f/h22-23,27,30H |
| InChI_3D | 1S/C20H27N3O8S/c21-14(20(30)31)6-7-16(26)23-15(19(29)22-8-17(27)28)11-32-18(13(9-24)10-25)12-4-2-1-3-5-12/h1-5,9,13-15,18,25H,6-8,10-11,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/t13-,14-,15-,18-/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,14,12,13,7,15,16,6,18,20,19,8,10,17,9,11,21,22,23,24,31,25,27,29,26,28,30,32/E:(2,3)(4,5)(27,28)(30,31)/F:1,2,3,4,5,14,12,13,7,15,16,6,18,20,19,8,10,17,9,11,21,22,23,24,31,25,29,27,26,30,28,32/E:(2,3)(4,5)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s10;s12;;;s6;s7s15s17;s9s16;s11s14;s20;s9s13;s8s19;d7;d8;d9;d10;d11;s10;s11;s15;s16s17;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-3.866,1.5104,0;-3,4.0104,0;-3.866,6.5104,0;-4.866,-1.4896,0;-3.866,.5104,0;-3.866,5.5104,0;-3.866,-.4896,0;0,5.0104,0;-2,3.0104,0;0,3.0104,0;0,4.0104,0;-3,3.0104,0;-3.866,-1.4896,0;-3.866,-2.4896,0;-3.866,4.5104,0;-3,2.0104,0;1.5,4.8764,0;-4.7321,2.0104,0;-2.134,4.5104,0;-3,7.0104,0;-5.366,-2.3556,0;-4.7321,7.0104,0;-5.366,-.6236,0;0,6.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.5774,0;-4.366,.5104,0;-3.366,.5104,0;-3.366,5.5104,0;-4.366,5.5104,0;-4.366,-.4896,0;-3.366,-.4896,0;.5,5.0104,0;-.5,5.0104,0;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;-.5,4.0104,0;-3.5,3.0104,0;-3.366,-1.4896,0;-4.299,-2.7396,0;-3.433,-2.7396,0;-4.299,4.2604,0;-2.567,1.7604,0;-4.7321,7.5104,0;-5.866,-.6236,0;.433,6.2604,0; |
| Duplicates | ChEBI193893_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p0.sdf |