| CHEMBL106449_p0_t0 (6795) |
| Formula | C12H25N11O6 |
| MW | 419.4 |
| InChIKey | HYZJMRBSIFBFFJ-AISZKKCKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 0 |
| Number_Bonds | 55 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 17 |
| HB_Donor | 7 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 11 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 7 |
| Lipinski_HB_Acceptors | 17 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -6.21 |
| logP | 0.8393 |
| PSA | 298.35 |
| MR | 99.8517 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -57.44333 |
| PM7_Total_Energy_ev | -5625.37506 |
| PM7_Electronic_Energy_ev | -48297.08541 |
| PM7_Dipole_Debye | 5.00994 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.261 |
| PM7_LUMO_Energy_ev | -1.138 |
| PM7_COSMO_Area_square_ang | 380.59 |
| PM7_COSMO_Volue_cubic_ang | 489.5 |
| PM7_Electron_Affinity_ev | 1.138 |
| PM7_Ionization_Energy_ev | 9.261 |
| PM7_Energy_Gap_ev | 8.123 |
| PM7_Global_Hardness_ev | 4.0615 |
| PM7_Global_Softness_ev | 0.24621445278837867 |
| PM7_Chemical_Potential_ev | -5.1995 |
| PM7_Electronigativity_ev | 5.1995 |
| PM7_Back_Donation_Energy_ev | -1.015375 |
| PM7_Electrophilicity_ev | 3.3281792748984365 |
| OPENEYE_Name | (2~{S})-2-amino-5-[(~{Z})-[amino(nitramido)methylene]amino]-~{N}-[(1~{S})-4-[(~{Z})-[amino(nitramido)methylene]amino]-1-carbamoyl-butyl]pentanamide |
| SMILES | C(=O)(C(CCCN=C(N)N[N+](=O)[O-])NC(=O)C(CCCN=C(N)N[N+](=O)[O-])N)N |
| Canonical_SMILES | O[N](=O)N/C(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)CCC/N=C(N[N](=O)O)/N)N)/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)/f/h19-21H,14-16H2 |
| InChI_3D | 1S/C12H27N11O6/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)(H,26,27)(H,28,29)(H3,15,17,20)(H3,16,18,21)/t7-,8-/m0/s1 |
| AuxInfo | 1/1/N:6,5,8,7,10,9,12,11,1,2,4,3,18,15,17,16,14,13,19,21,20,23,22,26,27,25,29,24,28/E:(26,27)(28,29)/F:m/E:m/CRV:22.5,23.5/rA:54cCCCCCCCCCCCCNNNNNNNNNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;w3s9;w4s10;s1;s3;s4;s12;s2s11;s3;s4;s20;s21;s22;s23;d1;d2;d22;d23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-2,-1.7321,0;3.8301,-2.366,0;-4,-6.9282,0;1.2321,-1.866,0;-3.5,-4.3301,0;.366,-1.366,0;-3,-3.4641,0;2.0981,-2.366,0;-4,-5.1962,0;-.5,-.866,0;-2.5,-2.5981,0;2.9641,-2.866,0;-4.5,-6.0622,0;-.5,.866,0;3.8301,-1.366,0;-3,-6.9282,0;-3.366,-2.0981,0;-1,-1.7321,0;4.6962,-2.866,0;-4.5,-7.7942,0;4.6962,-3.866,0;-5.5,-7.7942,0;5.5622,-4.366,0;-6,-8.6603,0;1,0,0;-2.5,-.866,0;3.8301,-4.366,0;-6,-6.9282,0;.9821,-2.299,0;1.4821,-1.433,0;-3.933,-4.0801,0;-3.067,-4.5801,0;.616,-.933,0;.116,-1.799,0;-2.567,-3.7141,0;-3.433,-3.2141,0;1.8481,-2.799,0;2.3481,-1.933,0;-4.433,-4.9462,0;-3.567,-5.4462,0;-.933,-.616,0;-2.067,-2.8481,0;-.25,1.299,0;-1,.866,0;3.3971,-1.116,0;4.2631,-1.116,0;-2.75,-6.4952,0;-2.75,-7.3612,0;-3.366,-1.5981,0;-3.799,-2.3481,0;-.75,-2.1651,0;5.1292,-2.616,0;-4.25,-8.2272,0; |
| Duplicates | CHEMBL106449_p0_t0;CHEMBL1202117_m2_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106449_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106449_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106449_p0_t0.sdf |