| CHEMBL5186209_s0_p0_t0 (2528037) |
| Formula | C22H22N8O2 |
| MW | 430.47 |
| InChIKey | GIGPVNCTFBGFHP-WEYKHGMUNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 4 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 4.77 |
| logP | 5.287 |
| PSA | 166.98 |
| MR | 124.59 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 146.90484 |
| PM7_Total_Energy_ev | -5074.20368 |
| PM7_Electronic_Energy_ev | -39896.4456 |
| PM7_Dipole_Debye | 8.79027 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -8.791 |
| PM7_LUMO_Energy_ev | -0.77 |
| PM7_COSMO_Area_square_ang | 469.18 |
| PM7_COSMO_Volue_cubic_ang | 504.98 |
| PM7_Electron_Affinity_ev | 0.77 |
| PM7_Ionization_Energy_ev | 8.791 |
| PM7_Energy_Gap_ev | 8.021 |
| PM7_Global_Hardness_ev | 4.0105 |
| PM7_Global_Softness_ev | 0.24934546814611644 |
| PM7_Chemical_Potential_ev | -4.7805 |
| PM7_Electronigativity_ev | 4.7805 |
| PM7_Back_Donation_Energy_ev | -1.002625 |
| PM7_Electrophilicity_ev | 2.849168464031916 |
| OPENEYE_Name | 1-[(~{E})-[4-[4-[4-[(~{E})-(carbamimidoylhydrazono)methyl]phenoxy]phenoxy]phenyl]methyleneamino]guanidine |
| SMILES | c1cc(ccc1C=NNC(=N)N)Oc2ccc(cc2)Oc3ccc(cc3)C=NNC(=N)N |
| Canonical_SMILES | NC(=N)N/N=C/c1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)/C=N/NC(=N)N |
| InChI | 1/C22H22N8O2/c23-21(24)29-27-13-15-1-5-17(6-2-15)31-19-9-11-20(12-10-19)32-18-7-3-16(4-8-18)14-28-30-22(25)26/h1-14H,(H4,23,24,29)(H4,25,26,30)/f/h23,25,29-30H,24,26H2 |
| InChI_3D | 1S/C22H22N8O2/c23-21(24)29-27-13-15-1-5-17(6-2-15)31-19-9-11-20(12-10-19)32-18-7-3-16(4-8-18)14-28-30-22(25)26/h1-14H,(H4,23,24,29)(H4,25,26,30)/b27-13+,28-14+ |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,19,20,13,14,15,16,17,18,21,22,23,27,24,28,25,26,29,30,31,32/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30)(31,32)/gE:(1,2)/F:m/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,25)(24,26)(27,28)(29,30)(31,32)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;s13;s14;;;w21;w22;w19;w20;s21;s22;s21s25;s22s26;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s24;s27;s27;s28;s28;s29;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-2.6056,9.0285,0;-4.3406,9.0285,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6056,8.0233,0;-4.3406,8.0233,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;;-3.4731,9.526,0;0,2.0104,0;-3.4731,7.5156,0;-.866,4.2604,0;-2.6071,5.2656,0;0,-1,0;-3.4731,10.526,0;1.7321,-3,0;-5.2052,12.526,0;2.5981,-2.5,0;-6.0712,12.026,0;.866,-1.5,0;-4.3391,11.026,0;1.7321,-4,0;-5.2052,13.526,0;.866,-2.5,0;-4.3391,12.026,0;0,3.7604,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.173,9.2791,0;-4.7733,9.2791,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1719,7.7746,0;-4.7744,7.7746,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-.433,-1.25,0;-3.0401,10.776,0;2.5981,-2,0;-6.0712,11.526,0;2.1651,-4.25,0;1.299,-4.25,0;-5.6382,13.776,0;-4.7721,13.776,0;.433,-2.75,0;-3.9061,12.276,0; |
| Duplicates | CHEMBL5186209_s0_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p0_t0.sdf |