| ChEBI185970_s0_p0 (100546) |
| Formula | C19H25N3O9S |
| MW | 471.48 |
| InChIKey | DFQJEOHFPWLUOY-BHPZCCFFNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 1 |
| Number_Bonds | 57 |
| Rotat_Bonds | 20 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 12 |
| HB_Donor | 7 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -5.16 |
| logP | 0.2662 |
| PSA | 241.65 |
| MR | 111.871 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -368.24088 |
| PM7_Total_Energy_ev | -6065.63493 |
| PM7_Electronic_Energy_ev | -52646.80686 |
| PM7_Dipole_Debye | 6.25426 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.119 |
| PM7_LUMO_Energy_ev | -0.523 |
| PM7_COSMO_Area_square_ang | 424.04 |
| PM7_COSMO_Volue_cubic_ang | 544.39 |
| PM7_Electron_Affinity_ev | 0.523 |
| PM7_Ionization_Energy_ev | 9.119 |
| PM7_Energy_Gap_ev | 8.596 |
| PM7_Global_Hardness_ev | 4.298 |
| PM7_Global_Softness_ev | 0.23266635644485809 |
| PM7_Chemical_Potential_ev | -4.821 |
| PM7_Electronigativity_ev | 4.821 |
| PM7_Back_Donation_Energy_ev | -1.0745 |
| PM7_Electrophilicity_ev | 2.703820497906003 |
| OPENEYE_Name | (2~{R})-2-amino-5-[[(1~{S})-1-[[(1~{S},2~{S})-1-carboxy-2-hydroxy-2-phenyl-ethyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid |
| SMILES | c1ccc(cc1)C(C(C(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O |
| Canonical_SMILES | O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccccc1)O)C(=O)O)CC[C@H](C(=O)O)N |
| InChI | 1/C19H25N3O9S/c20-11(18(28)29)6-7-13(23)22-12(17(27)21-8-14(24)25)9-32-16(19(30)31)15(26)10-4-2-1-3-5-10/h1-5,11-12,15-16,26H,6-9,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/f/h21-22,24,28,30H |
| InChI_3D | 1S/C19H25N3O9S/c20-11(18(28)29)6-7-13(23)22-12(17(27)21-8-14(24)25)9-32-16(19(30)31)15(26)10-4-2-1-3-5-10/h1-5,11-12,15-16,26H,6-9,20H2,(H,21,27)(H,22,23)(H,24,25)(H,28,29)(H,30,31)/t11-,12-,15+,16+/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,14,12,13,15,6,18,17,7,9,16,19,8,10,11,20,21,22,23,25,28,31,24,26,29,27,30,32/E:(2,3)(4,5)(24,25)(28,29)(30,31)/F:1,2,3,4,5,14,12,13,15,6,18,17,7,9,16,19,8,10,11,20,21,22,23,28,25,31,24,29,26,30,27,32/E:(2,3)(4,5)/rA:57cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s9;s12;;s6;s8s15;s10s14;s11s16;s18;s8s13;s7s17;d7;d8;d9;d10;d11;s9;s10;s11;s16;s15s19;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.5,4.8764,0;3,3.0104,0;3.866,.5104,0;7.5,5.8764,0;0,5.0104,0;5.5,4.8764,0;3.866,1.5104,0;6.5,4.8764,0;2,4.0104,0;0,3.0104,0;3,4.0104,0;7.5,4.8764,0;0,4.0104,0;8.5,4.8764,0;3.866,2.5104,0;4,4.0104,0;4,5.7425,0;2.134,2.5104,0;3,.0104,0;8.366,6.3764,0;.866,5.5104,0;4.7321,.0104,0;6.634,6.3764,0;-.866,5.5104,0;-1,3.0104,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5,5.3764,0;5.5,4.3764,0;3.366,1.5104,0;4.366,1.5104,0;6.5,5.3764,0;6.5,4.3764,0;2,3.5104,0;2,4.5104,0;.5,3.0104,0;3,4.5104,0;7.5,4.3764,0;-.5,4.0104,0;8.75,5.3094,0;8.75,4.4434,0;4.299,2.7604,0;4.25,3.5774,0;4.7321,-.4896,0;6.634,6.8764,0;-.866,6.0104,0;-1.25,3.4434,0; |
| Duplicates | ChEBI185970_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185970_s0_p0.sdf |