| CHEMBL101042_p0_t1 (1104) |
| Formula | C12H28N8O4 |
| MW | 348.4 |
| InChIKey | MOSLFQPVECZYJW-CUUAFDPDNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 0 |
| Number_Bonds | 51 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 12 |
| HB_Donor | 5 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 11 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -2.41 |
| logP | -1.8778 |
| PSA | 214.91 |
| MR | 91.0307 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 256.13224 |
| PM7_Total_Energy_ev | -4505.22459 |
| PM7_Electronic_Energy_ev | -37663.29159 |
| PM7_Dipole_Debye | 15.01991 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -14.343 |
| PM7_LUMO_Energy_ev | -5.636 |
| PM7_COSMO_Area_square_ang | 346.59 |
| PM7_COSMO_Volue_cubic_ang | 427.14 |
| PM7_Electron_Affinity_ev | 5.636 |
| PM7_Ionization_Energy_ev | 14.343 |
| PM7_Energy_Gap_ev | 8.707 |
| PM7_Global_Hardness_ev | 4.3535 |
| PM7_Global_Softness_ev | 0.22970024118525326 |
| PM7_Chemical_Potential_ev | -9.9895 |
| PM7_Electronigativity_ev | 9.9895 |
| PM7_Back_Donation_Energy_ev | -1.088375 |
| PM7_Electrophilicity_ev | 11.460906196164006 |
| OPENEYE_Name | [(4~{S})-5-amino-4-[[(2~{S})-5-[(~{E})-[amino(nitramido)methylene]amino]-2-azaniumyl-pentanoyl]-methyl-amino]-5-oxo-pentyl]ammonium |
| SMILES | C(=O)(C(CCC[NH3+])N(C(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])C)N |
| Canonical_SMILES | [NH3+]CCC[C@H](N(C(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+])C)C(=O)N |
| InChI | 1/C12H26N8O4/c1-19(9(10(15)21)5-2-6-13)11(22)8(14)4-3-7-17-12(16)18-20(23)24/h8-9H,2-7,13-14H2,1H3,(H2,15,21)(H3,16,17,18)/p+2/fC12H28N8O4/h13-14,18H,15-16H2/q+2 |
| InChI_3D | 1S/C12H26N8O4/c1-19(9(10(15)21)5-2-6-13)11(22)8(14)4-3-7-17-12(16)18-20(23)24/h8-9H,2-7,13-14H2,1H3,(H2,15,21)(H3,16,17,18)/p+2/t8-,9-/m0/s1 |
| AuxInfo | 1/1/N:4,6,5,8,7,10,9,12,11,1,2,3,19,20,14,15,13,16,17,18,21,22,23,24/E:(23,24)/F:m/E:m/CRV:20.5/rA:52cCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s6;s1s7;s2s8;w3s9;s1;s3;s3;s2s4s11;s16;s10;s12;d1;d2;d18;d18;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;-2,-1.7321,0;-6.8301,-1.0981,0;-.5,-2.5981,0;-4.2321,-1.5981,0;1.2321,-1.866,0;.366,-1.366,0;-3.366,-2.0981,0;-5.0981,-1.0981,0;2.0981,-2.366,0;-.5,-.866,0;-2.5,-2.5981,0;-5.9641,-.5981,0;-.5,.866,0;-6.8301,-2.0981,0;-7.6962,-.5981,0;-1,-1.7321,0;-7.6962,.4019,0;2.9641,-2.866,0;-3,-3.4641,0;1,0,0;-2.5,-.866,0;-8.5622,.9019,0;-6.8301,.9019,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-3.616,-2.5311,0;-3.116,-1.6651,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;1.8481,-2.799,0;2.3481,-1.933,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;-6.3971,-2.3481,0;-7.2631,-2.3481,0;-8.1292,-.8481,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0; |
| Duplicates | CHEMBL101042_p0_t1;CHEMBL101042_p7_t0;CHEMBL101042_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101042_p0_t1.sdf |