| CHEMBL106449_p0_t1 (6796) |
| Formula | C12H26N11O6 |
| MW | 420.41 |
| InChIKey | HYZJMRBSIFBFFJ-IDGIRFDCNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 54 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 17 |
| HB_Donor | 7 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 12 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 17 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -2.99 |
| logP | -0.3606 |
| PSA | 292.29 |
| MR | 104.27 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 94.72122 |
| PM7_Total_Energy_ev | -5632.33347 |
| PM7_Electronic_Energy_ev | -45407.81359 |
| PM7_Dipole_Debye | 13.96662 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.515 |
| PM7_LUMO_Energy_ev | -3.622 |
| PM7_COSMO_Area_square_ang | 412.56 |
| PM7_COSMO_Volue_cubic_ang | 473.72 |
| PM7_Electron_Affinity_ev | 3.622 |
| PM7_Ionization_Energy_ev | 11.515 |
| PM7_Energy_Gap_ev | 7.893 |
| PM7_Global_Hardness_ev | 3.9465 |
| PM7_Global_Softness_ev | 0.25338907893069806 |
| PM7_Chemical_Potential_ev | -7.5685 |
| PM7_Electronigativity_ev | 7.5685 |
| PM7_Back_Donation_Energy_ev | -0.986625 |
| PM7_Electrophilicity_ev | 7.257340966679336 |
| OPENEYE_Name | [(1~{S})-4-[(~{Z})-[amino(nitramido)methylene]amino]-1-[[(1~{S})-4-[(~{Z})-[amino(nitramido)methylene]amino]-1-carbamoyl-butyl]carbamoyl]butyl]ammonium |
| SMILES | C(=O)(C(CCCN=C(N)NN(=O)=O)NC(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])N |
| Canonical_SMILES | O=N(=O)N/C(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)CCC/N=C(NN(=O)=O)/N)[NH3+])/N |
| InChI | 1/C12H25N11O6/c13-7(3-1-5-17-11(15)20-22(26)27)10(25)19-8(9(14)24)4-2-6-18-12(16)21-23(28)29/h7-8H,1-6,13H2,(H2,14,24)(H,19,25)(H3,15,17,20)(H3,16,18,21)/p+1/fC12H26N11O6/h13,19-21H,14-16H2/q+1 |
| InChI_3D | 1S/C12H25N11O6/c13-7(3-1-5-17-11(15)20-22(26)27)10(25)19-8(9(14)24)4-2-6-18-12(16)21-23(28)29/h7-8H,1-6,13H2,(H2,14,24)(H,19,25)(H3,15,17,20)(H3,16,18,21)/p+1/t7-,8-/m0/s1 |
| AuxInfo | 1/1/N:6,5,8,7,10,9,12,11,1,2,4,3,23,15,17,16,14,13,18,20,19,22,21,24,25,28,29,26,27/E:(26,27)(28,29)/F:m/E:m/CRV:22.5,23.5/rA:55cCCCCCCCCCCCCNNNNNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;w3s9;w4s10;s1;s3;s4;s2s11;s3;s4;s19;s20;s12;d1;d2;d21;d21;d22;d22;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s23;s23;/rC:;-2.2321,-.866,0;2.9641,-3.866,0;-6.0981,-3.8301,0;1.2321,-1.866,0;-4.0981,-2.0981,0;.366,-1.366,0;-3.5981,-1.2321,0;2.0981,-2.366,0;-4.5981,-2.9641,0;-.5,-.866,0;-3.0981,-.366,0;2.9641,-2.866,0;-5.0981,-3.8301,0;-.5,.866,0;2.0981,-4.366,0;-6.5981,-2.9641,0;-1.366,-.366,0;3.8301,-4.366,0;-6.5981,-4.6962,0;4.6962,-3.866,0;-6.0981,-5.5622,0;-2.5981,.5,0;1,0,0;-2.2321,-1.866,0;5.5622,-4.366,0;4.6962,-2.866,0;-6.5981,-6.4282,0;-5.0981,-5.5622,0;1.4821,-1.433,0;.9821,-2.299,0;-3.6651,-2.3481,0;-4.5311,-1.8481,0;.116,-1.799,0;.616,-.933,0;-4.0311,-.9821,0;-3.1651,-1.4821,0;2.3481,-1.933,0;1.8481,-2.799,0;-4.1651,-3.2141,0;-5.0311,-2.7141,0;-.75,-1.299,0;-3.5311,-.116,0;-.25,1.299,0;-1,.866,0;1.6651,-4.116,0;2.0981,-4.866,0;-6.3481,-2.5311,0;-7.0981,-2.9641,0;-1.366,.134,0;3.8301,-4.866,0;-7.0981,-4.6962,0;-3.0311,.75,0;-2.3481,.933,0;-2.1651,.25,0; |
| Duplicates | CHEMBL106449_p0_t1;CHEMBL106449_p7_t0;CHEMBL106449_p7_t1;CHEMBL1202117_m2_p0_t1;CHEMBL1202117_m2_p7_t0;CHEMBL1202117_m2_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106449_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106449_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106449_p0_t1.sdf |