| DB11709_s0_p0_t1 (9412) |
| Formula | C35H62N14O11S |
| MW | 887.02 |
| InChIKey | XWYVSMDPFPMRFN-MLXWBLDMNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 125 |
| Number_Heavy_Atoms | 61 |
| Number_Rings | 0 |
| Number_Bonds | 124 |
| Rotat_Bonds | 39 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 6 |
| ONatoms | 25 |
| HB_Donor | 13 |
| HB_Acceptor | 11 |
| OpenEye_HB_Donors | 19 |
| OpenEye_HB_Acceptors | 12 |
| Lipinski_HB_Donors | 13 |
| Lipinski_HB_Acceptors | 25 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | -7.38 |
| logP | 2.1852 |
| PSA | 495.72 |
| MR | 226.127 |
| ABS | 0.17 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -492.32469 |
| PM7_Total_Energy_ev | -11171.22365 |
| PM7_Electronic_Energy_ev | -153430.90118 |
| PM7_Dipole_Debye | 49.54167 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -7.981 |
| PM7_LUMO_Energy_ev | -2.057 |
| PM7_COSMO_Area_square_ang | 715.44 |
| PM7_COSMO_Volue_cubic_ang | 1068.93 |
| PM7_Electron_Affinity_ev | 2.057 |
| PM7_Ionization_Energy_ev | 7.981 |
| PM7_Energy_Gap_ev | 5.924 |
| PM7_Global_Hardness_ev | 2.962 |
| PM7_Global_Softness_ev | 0.337609723160027 |
| PM7_Chemical_Potential_ev | -5.019 |
| PM7_Electronigativity_ev | 5.019 |
| PM7_Back_Donation_Energy_ev | -0.7405 |
| PM7_Electrophilicity_ev | 4.252255401755571 |
| OPENEYE_Name | (4~{S},5~{E})-4-acetamido-5-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-4-amino-1-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-4-(diaminomethyleneammonio)butyl]carbamoyl]-4-(diaminomethyleneammonio)butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxylato-propyl]imino-hexanoate |
| SMILES | C(=NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CCC(=O)N)CCSC)CCC(=O)[O-])(C)C(CCC(=O)[O-])NC(=O)C |
| Canonical_SMILES | CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC[NH]=C(N)N)CCC[NH]=C(N)N)CCC(=O)N)NC(=O)[C@@H](/N=C(/[C@@H](NC(=O)C)CCC(=O)O)C)CCC(=O)O |
| InChI | 1/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25H,4-17H2,1-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/f/h42-43,45-49H,36-41H2 |
| InChI_3D | 1S/C35H64N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,42-43H,4-17,38-41H2,1-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)/b44-18+/t20-,21-,22-,23-,24-,25-/m0/s1 |
| AuxInfo | 1/1/N:13,14,15,22,23,24,25,19,20,21,16,17,18,26,27,28,29,1,2,30,32,34,31,33,35,3,9,10,5,7,4,6,8,11,12,37,38,39,40,41,42,48,49,36,43,45,47,46,44,52,53,50,59,51,60,55,57,54,56,58,61/E:(38,39)(40,41)(52,53)(54,55)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNN+N+O-O-OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s2;;s3;s9;s10;s16;s17;s18;;;s22;s23;;s22;s23;s26;s1s20;s4s21;s5s24;s6s19;s7s25;s8s26;w1s31;s3;s5;s11;s11;s12;s12;s2s30;s4s35;s7s32;s8s33;s6s34;d11s27;d12s28;s9;s10;d2;d3;d4;d5;d6;d7;d8;d9;d10;s15s29;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;/rC:;-.5,2.5981,0;4.2321,5.866,0;2.366,-.366,0;7.9641,3.5981,0;4.2321,1.866,0;5.4641,2.7321,0;2.7321,2,0;-3.0981,-.634,0;1.634,-3.0981,0;7.8301,8.0981,0;8.9641,-1.5981,0;-.5,-.866,0;-1,3.4641,0;5.2321,-2.3301,0;4.2321,4.866,0;-2.2321,-.134,0;1.134,-2.2321,0;4.2321,3.866,0;-1.366,.366,0;.634,-1.366,0;6.9641,5.5981,0;6.9641,.134,0;6.9641,4.5981,0;6.4641,1,0;3.7321,.2679,0;6.9641,6.5981,0;7.4641,-.7321,0;4.2321,-.5981,0;-.5,.866,0;1.5,-.866,0;6.9641,3.5981,0;4.2321,2.866,0;5.9641,1.866,0;3.2321,1.134,0;1,0,0;3.366,6.366,0;8.4641,2.732,0;7.8301,9.0981,0;8.6962,7.5981,0;9.4641,-2.4641,0;9.4641,-.7321,0;-1,1.7321,0;2.366,.634,0;5.9641,3.5981,0;3.2321,2.866,0;5.0981,1.366,0;6.9641,7.5981,0;7.9641,-1.5981,0;-3.0981,-1.634,0;1.134,-3.9641,0;.5,2.5981,0;5.0981,6.366,0;3.2321,-.866,0;8.4641,4.4641,0;3.366,1.366,0;4.4641,2.7321,0;1.7321,2,0;-3.9641,-.134,0;2.634,-3.0981,0;4.7321,-1.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.567,3.7141,0;-1.25,3.8971,0;-1.433,3.2141,0;4.799,-2.5801,0;5.6651,-2.0801,0;5.4821,-2.7631,0;4.7321,4.866,0;3.7321,4.866,0;-2.4821,.299,0;-1.9821,-.567,0;1.567,-1.9821,0;.701,-2.4821,0;3.7321,3.866,0;4.7321,3.866,0;-1.616,.799,0;-1.116,-.067,0;.201,-1.616,0;.384,-.933,0;6.4641,5.5981,0;7.4641,5.5981,0;6.5311,-.116,0;7.3971,.384,0;7.4641,4.5981,0;6.4641,4.5981,0;6.8971,1.25,0;6.0311,.75,0;4.1651,.5179,0;3.299,.0179,0;6.4641,6.5981,0;7.4641,6.5981,0;7.0311,-.9821,0;7.8971,-.4821,0;3.799,-.8481,0;4.6651,-.3481,0;-.067,1.116,0;1.75,-1.299,0;6.9641,3.0981,0;4.7321,2.866,0;6.3971,2.116,0;3.6651,1.384,0;2.933,6.116,0;3.366,6.866,0;8.2141,2.299,0;8.9641,2.732,0;7.3971,9.3481,0;8.2631,9.3481,0;8.6962,7.0981,0;9.1292,7.8481,0;9.9641,-2.4641,0;9.2141,-2.8971,0;9.9641,-.7321,0;9.2141,-.299,0;-1.5,1.7321,0;1.933,.884,0;5.7141,4.0311,0;2.9821,3.299,0;5.0981,.866,0;6.5311,7.8481,0;7.7141,-2.0311,0; |
| Duplicates | DB11709_s0_p0_t1;DB11709_s0_p7_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11709_s0_p0_t1.sdf |