| CHEMBL104585_m2_p0_t0 (4764) |
| Formula | C21H27N6 |
| MW | 363.48 |
| InChIKey | RKANZTMSBWIEMF-WKAABZQDNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 8 |
| 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 | 1 |
| XLogP3 | 0 |
| XLogP | 5.34 |
| logP | 3.9999 |
| PSA | 58.64 |
| MR | 113.32 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 266.55246 |
| PM7_Total_Energy_ev | -4052.42507 |
| PM7_Electronic_Energy_ev | -33280.81884 |
| PM7_Dipole_Debye | 14.25637 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.21 |
| PM7_LUMO_Energy_ev | -4.477 |
| PM7_COSMO_Area_square_ang | 424.23 |
| PM7_COSMO_Volue_cubic_ang | 464.16 |
| PM7_Electron_Affinity_ev | 4.477 |
| PM7_Ionization_Energy_ev | 10.21 |
| PM7_Energy_Gap_ev | 5.733 |
| PM7_Global_Hardness_ev | 2.8665 |
| PM7_Global_Softness_ev | 0.3488574917146346 |
| PM7_Chemical_Potential_ev | -7.3435 |
| PM7_Electronigativity_ev | 7.3435 |
| PM7_Back_Donation_Energy_ev | -0.716625 |
| PM7_Electrophilicity_ev | 9.40641762602477 |
| OPENEYE_Name | 1,2-diethyl-3-[(~{E})-[4-[(3-methylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyleneamino]guanidine |
| SMILES | c1ccc2c(c1)n(c[n+]2Cc3ccc(cc3)C=NNC(=NCC)NCC)C |
| Canonical_SMILES | CCN/C(=NCC)/N/N=C/c1ccc(cc1)Cn1cn(c2c1cccc2)C |
| InChI | 1/C21H27N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-14,16H,4-5,15H2,1-3H3,(H2,22,23,25)/q+1/f/h22,25H |
| InChI_3D | 1S/C21H27N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-14,16H,4-5,15H2,1-3H3,(H2,22,23,25)/b24-14+ |
| AuxInfo | 1/1/N:16,17,18,20,21,1,2,7,8,3,4,5,6,14,19,9,10,11,12,13,15,23,26,22,27,24,25/E:(1,2)(4,5)(10,11)(12,13)(22,23)/F:17,16,18,21,20,1,2,7,8,3,4,5,6,14,19,9,10,11,12,13,15,26,23,22,27,24,25/E:(10,11)(12,13)/CRV:27+1/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;s10;;;;;s11;s16;s17;w14;w15s20;s9s12s18;d9s13s19;s15s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/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;4.2419,-6.0836,0;6.5071,-7.4506,0;6.5583,-4.8054,0;8.7724,-8.8176,0;3.0029,1.262,0;3.0028,-2.2695,0;6.8673,-5.7565,0;7.7942,-8.6097,0;5.22,-6.2916,0;7.1763,-6.7075,0;2.6938,.311,0;2.6938,-1.3184,0;6.8161,-8.4017,0;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;6.0828,-4.9599,0;7.0339,-4.6509,0;6.4039,-4.3298,0;8.8763,-8.3286,0;8.6684,-9.3067,0;9.2614,-8.9216,0;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;7.3428,-5.602,0;6.3918,-5.9109,0;7.6902,-9.0987,0;7.8982,-8.1206,0;6.4815,-8.7733,0;5.1944,-7.6142,0; |
| Duplicates | CHEMBL104585_m2_p0_t0;CHEMBL1626702_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p0_t0.sdf |