| CHEMBL5195171_s0_p7_t0 (2537854) |
| Formula | C23H25N6O |
| MW | 401.49 |
| InChIKey | JCELNKOFLHFDDB-IWRDPDLQNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 4 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.73 |
| logP | 5.6796 |
| PSA | 117.56 |
| MR | 122.944 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 208.66927 |
| PM7_Total_Energy_ev | -4567.9959 |
| PM7_Electronic_Energy_ev | -36088.10346 |
| PM7_Dipole_Debye | 35.98982 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.308 |
| PM7_LUMO_Energy_ev | -4.224 |
| PM7_COSMO_Area_square_ang | 449.77 |
| PM7_COSMO_Volue_cubic_ang | 495.44 |
| PM7_Electron_Affinity_ev | 4.224 |
| PM7_Ionization_Energy_ev | 10.308 |
| PM7_Energy_Gap_ev | 6.084 |
| PM7_Global_Hardness_ev | 3.042 |
| PM7_Global_Softness_ev | 0.32873109796186717 |
| PM7_Chemical_Potential_ev | -7.266 |
| PM7_Electronigativity_ev | 7.266 |
| PM7_Back_Donation_Energy_ev | -0.7605 |
| PM7_Electrophilicity_ev | 8.677639053254438 |
| OPENEYE_Name | [amino-[(2~{E})-2-[1-[4-[(4-benzylphenyl)carbamoylamino]phenyl]ethylidene]hydrazino]methylene]ammonium |
| SMILES | c1ccc(cc1)Cc2ccc(cc2)NC(=O)Nc3ccc(cc3)C(=NNC(=[NH2+])N)C |
| Canonical_SMILES | NC(=[NH2])N/N=C(/c1ccc(cc1)NC(=O)Nc1ccc(cc1)Cc1ccccc1)C |
| InChI | 1/C23H24N6O/c1-16(28-29-22(24)25)19-9-13-21(14-10-19)27-23(30)26-20-11-7-18(8-12-20)15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H4,24,25,29)(H2,26,27,30)/p+1/fC23H25N6O/h26-27,29H,24-25H2/q+1 |
| InChI_3D | 1S/C23H25N6O/c1-16(28-29-22(24)25)19-9-13-21(14-10-19)27-23(30)26-20-11-7-18(8-12-20)15-17-5-3-2-4-6-17/h2-14,29H,15,24-25H2,1H3,(H2,26,27,30)/b28-16+ |
| AuxInfo | 1/1/N:22,1,2,3,6,7,8,9,4,5,12,13,10,11,23,19,15,16,14,18,17,20,21,24,26,28,27,25,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(24,25)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s10d11;s12d13;s14;;;s19;s15s16;d20;w19;s20;s17s21;s18s21;s20s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s26;s26;s27;s28;s29;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6085,10.5285,0;-3.476,9.026,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-1.738,10.0259,0;-2.6055,8.5234,0;-.8675,5.5131,0;.8675,5.5131,0;-3.4731,10.026,0;0,2.0104,0;0,4.0104,0;-1.7321,9.0208,0;0,6.0208,0;-4.3391,10.526,0;-6.9372,10.026,0;-.866,7.5208,0;-4.3391,11.526,0;0,3.0104,0;-6.9372,9.026,0;-5.2052,10.026,0;-7.8032,10.526,0;-.866,8.5208,0;0,7.0208,0;-6.0712,10.526,0;-1.7321,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,11.0285,0;-3.9094,8.7766,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3057,10.2772,0;-2.607,8.0234,0;-1.3012,5.7618,0;1.3012,5.7618,0;-3.8391,11.526,0;-4.8391,11.526,0;-4.3391,12.026,0;-.5,3.0104,0;.5,3.0104,0;-7.3702,8.776,0;-8.2362,10.276,0;-7.8032,11.026,0;-.433,8.7708,0;.433,7.2708,0;-6.0712,11.026,0;-6.5042,8.776,0; |
| Duplicates | CHEMBL5195171_s0_p7_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p7_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p7_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195171_s0_p7_t0.sdf |