| CHEMBL105577_m2_p0_t0 (5775) |
| Formula | C20H23N6 |
| MW | 347.44 |
| InChIKey | LGOLAWOQQXFVSH-GWZBNUJDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 4 |
| Number_Bonds | 52 |
| 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 | 4.47 |
| logP | 2.7373 |
| PSA | 58.64 |
| MR | 113.64 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 279.95335 |
| PM7_Total_Energy_ev | -3875.47611 |
| PM7_Electronic_Energy_ev | -30797.24113 |
| PM7_Dipole_Debye | 13.293 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.311 |
| PM7_LUMO_Energy_ev | -4.489 |
| PM7_COSMO_Area_square_ang | 386.34 |
| PM7_COSMO_Volue_cubic_ang | 425.39 |
| PM7_Electron_Affinity_ev | 4.489 |
| PM7_Ionization_Energy_ev | 10.311 |
| PM7_Energy_Gap_ev | 5.822 |
| PM7_Global_Hardness_ev | 2.911 |
| PM7_Global_Softness_ev | 0.3435245620061834 |
| PM7_Chemical_Potential_ev | -7.4 |
| PM7_Electronigativity_ev | 7.4 |
| PM7_Back_Donation_Energy_ev | -0.72775 |
| PM7_Electrophilicity_ev | 9.405702507729302 |
| OPENEYE_Name | ~{N}-[(~{E})-[4-[(3-methylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine |
| SMILES | c1ccc2c(c1)n(c[n+]2Cc3ccc(cc3)C=NNC4=NCCCN4)C |
| Canonical_SMILES | Cn1cn(c2c1cccc2)Cc1ccc(cc1)/C=N/NC1=NCCCN1 |
| InChI | 1/C20H23N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,21,22,24)/q+1/f/h21,24H |
| InChI_3D | 1S/C20H23N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,21,22,24)/b23-13+ |
| AuxInfo | 1/1/N:19,1,2,16,7,8,3,4,5,6,17,18,15,20,9,10,11,12,13,14,21,25,22,26,23,24/E:(7,8)(9,10)(11,12)(21,22)/F:19,1,2,16,7,8,3,4,5,6,18,17,15,20,9,10,11,12,13,14,25,21,22,26,23,24/E:(7,8)(9,10)/CRV:26+1/rA:49nCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;;s10;;s16;s16;;s11;d14s17;w15;s9s12s19;d9s13s20;s14s18;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:;0,-1.0058,0;2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9329,-5.1326,0;3.3117,-3.2205,0;1.736,0,0;1.736,-1.0071,0;6.5071,-7.4506,0;4.2419,-6.0836,0;8.47,-7.8589,0;8.1557,-6.9096,0;7.7996,-8.6078,0;3.0029,1.262,0;3.0028,-2.2695,0;7.1775,-6.7018,0;5.22,-6.2916,0;2.6938,.311,0;2.6938,-1.3184,0;6.8149,-8.4073,0;5.529,-7.2427,0;-.4337,.2487,0;-.4327,-1.2564,0;2.6201,-5.2995,0;5.0932,-4.4961,0;2.1542,-3.8689,0;4.6293,-3.0648,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;3.9073,-6.4552,0;8.9104,-7.6221,0;8.7793,-8.2518,0;8.1722,-6.4099,0;8.6506,-6.8382,0;8.2249,-8.8707,0;7.6154,-9.0726,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;6.4813,-8.7798,0;5.1944,-7.6142,0; |
| Duplicates | CHEMBL105577_m2_p0_t0;CHEMBL1626678_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p0_t0.sdf |