| ChEBI190902_s0_p0 (104785) |
| Formula | C19H27N3O8S |
| MW | 457.5 |
| InChIKey | IKXGQTSAQREMTL-OCZJGFHMNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 1 |
| Number_Bonds | 58 |
| Rotat_Bonds | 20 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 4 |
| ONatoms | 11 |
| HB_Donor | 7 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 11 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -5.33 |
| logP | 0.1739 |
| PSA | 224.58 |
| MR | 111.261 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -331.61288 |
| PM7_Total_Energy_ev | -5797.16815 |
| PM7_Electronic_Energy_ev | -50363.4958 |
| PM7_Dipole_Debye | 6.15243 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.871 |
| PM7_LUMO_Energy_ev | -0.232 |
| PM7_COSMO_Area_square_ang | 421.73 |
| PM7_COSMO_Volue_cubic_ang | 536.68 |
| PM7_Electron_Affinity_ev | 0.232 |
| PM7_Ionization_Energy_ev | 8.871 |
| PM7_Energy_Gap_ev | 8.639 |
| PM7_Global_Hardness_ev | 4.3195 |
| PM7_Global_Softness_ev | 0.23150827642088204 |
| PM7_Chemical_Potential_ev | -4.5515 |
| PM7_Electronigativity_ev | 4.5515 |
| PM7_Back_Donation_Energy_ev | -1.079875 |
| PM7_Electrophilicity_ev | 2.397980350735039 |
| OPENEYE_Name | (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-2-phenyl-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid |
| SMILES | c1ccc(cc1)C(C(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O |
| Canonical_SMILES | OC[C@H]([C@H](c1ccccc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N |
| InChI | 1/C19H27N3O8S/c20-12(19(29)30)6-7-15(24)22-13(18(28)21-8-16(25)26)10-31-14(9-23)17(27)11-4-2-1-3-5-11/h1-5,12-14,17,23,27H,6-10,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/f/h21-22,25,29H |
| InChI_3D | 1S/C19H27N3O8S/c20-12(19(29)30)6-7-15(24)22-13(18(28)21-8-16(25)26)10-31-14(9-23)17(27)11-4-2-1-3-5-11/h1-5,12-14,17,23,27H,6-10,20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/t12-,13-,14-,17+/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,23,25,27,30,24,26,28,31/E:(2,3)(4,5)(25,26)(29,30)/F:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,23,27,25,30,24,28,26,31/E:(2,3)(4,5)/rA:58cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s6;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s9;s10;s14;s16;s15s19;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s27;s28;s29;s30;/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;5.5,4.8764,0;3.866,1.5104,0;6.5,4.8764,0;0,5.0104,0;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;4.7321,.0104,0;6.634,6.3764,0;0,6.0104,0;-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;-.5,5.0104,0;.5,5.0104,0;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;-.433,6.2604,0;-1.25,3.4434,0; |
| Duplicates | ChEBI190902_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190902_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190902_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190902_s0_p0.sdf |