| CHEMBL5186209_s0_p0_t1 (2528038) |
| Formula | C22H24N8O2 |
| MW | 432.48 |
| InChIKey | HNHQTWAWXKMJHS-PUAKCHSKNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 58 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 10 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 10 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.13 |
| logP | 6.991 |
| PSA | 171.98 |
| MR | 123.254 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 458.14759 |
| PM7_Total_Energy_ev | -5087.39996 |
| PM7_Electronic_Energy_ev | -39801.13083 |
| PM7_Dipole_Debye | 2.99618 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -12.491 |
| PM7_LUMO_Energy_ev | -6.902 |
| PM7_COSMO_Area_square_ang | 474.18 |
| PM7_COSMO_Volue_cubic_ang | 509.34 |
| PM7_Electron_Affinity_ev | 6.902 |
| PM7_Ionization_Energy_ev | 12.491 |
| PM7_Energy_Gap_ev | 5.589 |
| PM7_Global_Hardness_ev | 2.7945 |
| PM7_Global_Softness_ev | 0.3578457684737878 |
| PM7_Chemical_Potential_ev | -9.6965 |
| PM7_Electronigativity_ev | 9.6965 |
| PM7_Back_Donation_Energy_ev | -0.698625 |
| PM7_Electrophilicity_ev | 16.822707505814993 |
| OPENEYE_Name | [amino-[(~{E})-[4-[4-[4-[[(~{E})-[amino(azaniumylidene)methyl]azo]methyl]phenoxy]phenoxy]phenyl]methylazo]methylene]ammonium |
| SMILES | c1cc(ccc1CN=NC(=[NH2+])N)Oc2ccc(cc2)Oc3ccc(cc3)CN=NC(=[NH2+])N |
| Canonical_SMILES | NC(=[NH2])/N=N/Cc1ccc(cc1)Oc1ccc(cc1)Oc1ccc(cc1)C/N=N/C(=[NH2])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/h1-12H,13-14H2,(H3,23,24)(H3,25,26)/p+2/fC22H24N8O2/h23-26H2/q+2 |
| InChI_3D | 1S/C22H24N8O2/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/h1-12H,13-14,23-26H2/b29-27+,30-28+ |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,22,13,14,15,16,17,18,19,20,27,29,28,30,25,26,23,24,31,32/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:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;d9;s10;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;;s13;s14;s19;s20;s21w23;s22w24;s19;s20;d19;d20;s15s17;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s27;s27;s28;s28;s29;s29;s30;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;.866,-3.5,0;-2.6071,13.026,0;0,-1,0;-3.4731,10.526,0;.866,-2.5,0;-2.6071,12.026,0;0,-2,0;-3.4731,11.526,0;1.7321,-4,0;-1.7411,13.526,0;0,-4,0;-3.4731,13.526,0;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;.5,-1,0;-.5,-1,0;-2.9731,10.526,0;-3.9731,10.526,0;2.1651,-3.75,0;1.7321,-4.5,0;-1.308,13.276,0;-1.7411,14.026,0;0,-4.5,0;-.433,-3.75,0;-3.4731,14.026,0;-3.9061,13.276,0; |
| Duplicates | CHEMBL5186209_s0_p0_t1;CHEMBL5186209_s0_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186209_s0_p0_t1.sdf |