| CHEMBL100761_p0_t1 (804) |
| Formula | C13H30N8O4 |
| MW | 362.43 |
| InChIKey | IBZDYDRXYTXAPL-IOXZHZLXNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 0 |
| Number_Bonds | 54 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 5 |
| 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 | -1.92 |
| logP | -1.4877 |
| PSA | 214.91 |
| MR | 95.8377 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 249.22058 |
| PM7_Total_Energy_ev | -4655.26078 |
| PM7_Electronic_Energy_ev | -39817.91525 |
| PM7_Dipole_Debye | 14.91672 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -14.252 |
| PM7_LUMO_Energy_ev | -5.495 |
| PM7_COSMO_Area_square_ang | 365.12 |
| PM7_COSMO_Volue_cubic_ang | 444.22 |
| PM7_Electron_Affinity_ev | 5.495 |
| PM7_Ionization_Energy_ev | 14.252 |
| PM7_Energy_Gap_ev | 8.757 |
| PM7_Global_Hardness_ev | 4.3785 |
| PM7_Global_Softness_ev | 0.2283887175973507 |
| PM7_Chemical_Potential_ev | -9.8735 |
| PM7_Electronigativity_ev | 9.8735 |
| PM7_Back_Donation_Energy_ev | -1.094625 |
| PM7_Electrophilicity_ev | 11.132351518784972 |
| OPENEYE_Name | [(5~{S})-6-amino-5-[[(2~{S})-5-[(~{E})-[amino(nitramido)methylene]amino]-2-azaniumyl-pentanoyl]-methyl-amino]-6-oxo-hexyl]ammonium |
| SMILES | C(=O)(C(CCCC[NH3+])N(C(=O)C(CCCN=C(N)NN(=O)=O)[NH3+])C)N |
| Canonical_SMILES | [NH3+]CCCC[C@H](N(C(=O)[C@H](CCC/N=C(/NN(=O)=O)N)[NH3+])C)C(=O)N |
| InChI | 1/C13H28N8O4/c1-20(10(11(16)22)6-2-3-7-14)12(23)9(15)5-4-8-18-13(17)19-21(24)25/h9-10H,2-8,14-15H2,1H3,(H2,16,22)(H3,17,18,19)/p+2/fC13H30N8O4/h14-15,19H,16-17H2/q+2 |
| InChI_3D | 1S/C13H28N8O4/c1-20(10(11(16)22)6-2-3-7-14)12(23)9(15)5-4-8-18-13(17)19-21(24)25/h9-10H,2-8,14-15H2,1H3,(H2,16,22)(H3,17,18,19)/p+2/t9-,10-/m0/s1 |
| AuxInfo | 1/1/N:4,5,7,6,9,8,11,10,13,12,1,2,3,20,21,15,16,14,17,18,19,22,23,24,25/E:(24,25)/F:m/E:m/CRV:21.5/rA:55cCCCCCCCCCCCCCNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s7;s1s8;s2s9;w3s10;s1;s3;s3;s2s4s12;s17;s11;s13;d1;d2;d19;d19;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;/rC:;-2,-1.7321,0;-6.8301,-1.0981,0;-.5,-2.5981,0;-2.2321,.134,0;-4.2321,-1.5981,0;-3.0981,.634,0;-1.366,-.366,0;-3.366,-2.0981,0;-5.0981,-1.0981,0;-3.9641,1.134,0;-.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;-4.8301,1.634,0;-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;-1.9821,.567,0;-2.4821,-.299,0;-3.9821,-1.1651,0;-4.4821,-2.0311,0;-2.8481,1.067,0;-3.3481,.201,0;-1.116,.067,0;-1.616,-.799,0;-3.616,-2.5311,0;-3.116,-1.6651,0;-4.8481,-.6651,0;-5.3481,-1.5311,0;-3.7141,1.567,0;-4.2141,.701,0;-.067,-1.116,0;-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;-5.0801,1.201,0;-4.5801,2.067,0;-5.2631,1.884,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.433,-3.2141,0; |
| Duplicates | CHEMBL100761_p0_t1;CHEMBL100761_p7_t0;CHEMBL100761_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100761_p0_t1.sdf |