| CHEMBL103493_m2_p0_t0 (3597) |
| Formula | C17H21N6 |
| MW | 309.39 |
| InChIKey | MZKXAAYGFMTPDX-HOSGRPQYNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 44 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 3 |
| Number_Bonds | 46 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.64 |
| logP | 1.8531 |
| PSA | 58.64 |
| MR | 102.21 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 284.65608 |
| PM7_Total_Energy_ev | -3479.42709 |
| PM7_Electronic_Energy_ev | -24998.04462 |
| PM7_Dipole_Debye | 19.26703 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.29 |
| PM7_LUMO_Energy_ev | -4.262 |
| PM7_COSMO_Area_square_ang | 364.4 |
| PM7_COSMO_Volue_cubic_ang | 386.22 |
| PM7_Electron_Affinity_ev | 4.262 |
| PM7_Ionization_Energy_ev | 10.29 |
| PM7_Energy_Gap_ev | 6.028 |
| PM7_Global_Hardness_ev | 3.014 |
| PM7_Global_Softness_ev | 0.33178500331785005 |
| PM7_Chemical_Potential_ev | -7.276 |
| PM7_Electronigativity_ev | 7.276 |
| PM7_Back_Donation_Energy_ev | -0.7535 |
| PM7_Electrophilicity_ev | 8.782378234903783 |
| OPENEYE_Name | ~{N}-[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine |
| SMILES | c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC3=NCCN3 |
| Canonical_SMILES | Cn1ccn(c1/C=C/c1ccc(cc1)/C=N/NC1=NCCN1)C |
| InChI | 1/C17H20N6/c1-22-11-12-23(2)16(22)8-7-14-3-5-15(6-4-14)13-20-21-17-18-9-10-19-17/h3-8,11-13H,9-10H2,1-2H3,(H,18,19)/p+1/fC17H21N6/h18,21H/q+1 |
| InChI_3D | 1S/C17H21N6/c1-22-11-12-23(2)16(22)8-7-14-3-5-15(6-4-14)13-20-21-17-18-9-10-19-17/h3-8,11-13H,9-10H2,1-2H3,(H2,18,19,21)/b8-7+,20-13+ |
| AuxInfo | 1/5/N:16,17,1,2,3,4,11,13,14,15,5,6,12,7,8,9,10,18,22,19,23,20,21/E:(1,2)(3,4)(5,6)(9,10)(11,12)(18,19)(22,23)/F:16,17,1,2,3,4,11,13,15,14,5,6,12,7,8,9,10,22,18,19,23,20,21/E:(1,2)(3,4)(5,6)(11,12)(22,23)/rA:44nCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s8;s9w11;;s14;;;d10s14;w12;s5s9s16;s6d9s17;s10s15;s10s19;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s22;s23;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;1.3131,.9519,0;7.6594,5.7352,0;2.4738,2.2375,0;6.2895,3.4717,0;2.2646,1.2597,0;7.4916,7.3484,0;8.4692,7.1379,0;1.5883,-.8097,0;.4992,2.5426,0;6.9909,6.4811,0;6.4987,4.4496,0;1.0014,0,0;.5007,1.5426,0;8.5772,6.1434,0;7.4502,4.7574,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;6.6607,3.1367,0;2.6357,.9246,0;7.035,7.5521,0;7.647,7.8236,0;8.5218,7.6351,0;8.9692,7.1386,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;9.0106,5.8941,0;7.8213,4.4223,0; |
| Duplicates | CHEMBL103493_m2_p0_t0;CHEMBL1626686_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103493_m2_p0_t0.sdf |