| ChEBI190908_s0_p7 (104792) |
| Formula | C20H26N3O8S |
| MW | 468.5 |
| InChIKey | ANKRFOYLRUGMKS-NXBFPHLKNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 1 |
| Number_Bonds | 60 |
| Rotat_Bonds | 19 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 11 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -3.03 |
| logP | -0.6465 |
| PSA | 223.04 |
| MR | 116.402 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -347.50236 |
| PM7_Total_Energy_ev | -5907.70554 |
| PM7_Electronic_Energy_ev | -49443.11133 |
| PM7_Dipole_Debye | 17.75492 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -6.037 |
| PM7_LUMO_Energy_ev | 1.87 |
| PM7_COSMO_Area_square_ang | 450.31 |
| PM7_COSMO_Volue_cubic_ang | 538.04 |
| PM7_Electron_Affinity_ev | -1.87 |
| PM7_Ionization_Energy_ev | 6.037 |
| PM7_Energy_Gap_ev | 7.907 |
| PM7_Global_Hardness_ev | 3.9535 |
| PM7_Global_Softness_ev | 0.25294043252813964 |
| PM7_Chemical_Potential_ev | -2.0835 |
| PM7_Electronigativity_ev | 2.0835 |
| PM7_Back_Donation_Energy_ev | -0.988375 |
| PM7_Electrophilicity_ev | 0.5490036992538257 |
| OPENEYE_Name | (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-1-formyl-2-hydroxy-1-methyl-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate |
| SMILES | c1ccc(cc1)C(C(C=O)(C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O |
| Canonical_SMILES | O=C[C@@]([C@H](c1ccccc1)O)(SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C |
| InChI | 1/C20H27N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,11,13-14,17,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-1/fC20H26N3O8S/h21-23H/q-1 |
| InChI_3D | 1S/C20H27N3O8S/c1-20(11-24,17(28)12-5-3-2-4-6-12)32-10-14(18(29)22-9-16(26)27)23-15(25)8-7-13(21)19(30)31/h2-6,11,13-14,17,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p+1/t13-,14-,17+,20+/m1/s1 |
| AuxInfo | 1/1/N:12,1,2,3,4,5,15,13,14,16,7,6,19,18,8,10,17,9,11,20,21,22,23,24,25,27,29,31,26,28,30,32/E:(3,4)(5,6)(26,27)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s10;s13;;s6;s9s16;s11s15;s7s12s17;s19;s9s14;s8s18;d7;d8;d9;d10;d11;s10;s11;s17;s16s20;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s22;s23;s31;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;4.5,3.8944,0;3,5.7604,0;3.866,8.2604,0;7.5,2.8944,0;0,5.7604,0;5.5,3.8944,0;3.866,7.2604,0;6.5,3.8944,0;2,4.7604,0;0,3.7604,0;3,4.7604,0;7.5,3.8944,0;0,4.7604,0;8.5,3.8944,0;3.866,6.2604,0;4,4.7604,0;-1.5,3.8944,0;4,3.0283,0;2.134,6.2604,0;3,8.7604,0;6.634,2.3944,0;4.732,8.7604,0;8.366,2.3944,0;1,3.7604,0;1,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.25,5.1934,0;.5,5.7604,0;-.5,5.7604,0;0,6.2604,0;5.5,3.3944,0;5.5,4.3944,0;3.366,7.2604,0;4.366,7.2604,0;6.5,4.3944,0;6.5,3.3944,0;2,5.2604,0;2,4.2604,0;-.5,3.7604,0;3,4.2604,0;7.5,4.3944,0;8.5,4.3944,0;8.5,3.3944,0;4.299,6.0104,0;4.25,5.1934,0;1.25,3.3274,0;9,3.8944,0; |
| Duplicates | ChEBI190908_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190908_s0_p7.sdf |