| CHEMBL5195326 (2538027) |
| Formula | C22H27NO6 |
| MW | 401.46 |
| InChIKey | ITQDDEMHAQIKDJ-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.23 |
| logP | 3.926 |
| PSA | 77.46 |
| MR | 112.081 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -175.11232 |
| PM7_Total_Energy_ev | -5022.65443 |
| PM7_Electronic_Energy_ev | -43367.51971 |
| PM7_Dipole_Debye | 6.64616 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.444 |
| PM7_LUMO_Energy_ev | -0.167 |
| PM7_COSMO_Area_square_ang | 410.38 |
| PM7_COSMO_Volue_cubic_ang | 494.22 |
| PM7_Electron_Affinity_ev | 0.167 |
| PM7_Ionization_Energy_ev | 8.444 |
| PM7_Energy_Gap_ev | 8.277 |
| PM7_Global_Hardness_ev | 4.1385 |
| PM7_Global_Softness_ev | 0.24163344206838228 |
| PM7_Chemical_Potential_ev | -4.3055 |
| PM7_Electronigativity_ev | 4.3055 |
| PM7_Back_Donation_Energy_ev | -1.034625 |
| PM7_Electrophilicity_ev | 2.2396194575329225 |
| OPENEYE_Name | ~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-3-methyl-~{N}-(3,4,5-trimethoxyphenyl)but-2-enamide |
| SMILES | c1cc(c(cc1CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=C(C)C)O)OC |
| Canonical_SMILES | COc1cc(cc(c1OC)OC)N(C(=O)C=C(C)C)Cc1ccc(c(c1)O)OC |
| InChI | 1/C22H27NO6/c1-14(2)9-21(25)23(13-15-7-8-18(26-3)17(24)10-15)16-11-19(27-4)22(29-6)20(12-16)28-5/h7-12,24H,13H2,1-6H3 |
| InChI_3D | 1S/C22H27NO6/c1-14(2)9-21(25)23(13-15-7-8-18(26-3)17(24)10-15)16-11-19(27-4)22(29-6)20(12-16)28-5/h7-12,24H,13H2,1-6H3 |
| AuxInfo | 1/0/N:16,17,18,19,20,21,1,2,13,3,4,5,22,14,6,7,9,8,10,11,15,12,23,25,24,26,27,28,29/E:(1,2)(4,5)(11,12)(19,20)(27,28)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s2;s3d8;s4;d5;d10s11;;d13;s13;s14;s14;;;;;s6;s7s15s22;d15;s9;s8s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s5;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;-.8675,1.5027,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4663,.9937,0;4.333,1.4925,0;3.4648,-.0063,0;4.3345,2.4925,0;5.1983,.9912,0;-2.3886,3.3732,0;5.194,-3.0064,0;.8544,-4.5026,0;3.4576,-5.0167,0;1.7328,-.0038,0;2.5981,-.505,0;4.3301,-.5075,0;0,3.0104,0;-2.3856,2.3732,0;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.0336,1.2444,0;3.8345,2.4932,0;4.8345,2.4917,0;4.3352,2.9925,0;5.449,1.4239,0;4.9477,.5586,0;5.631,.7406,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;4.9434,-2.5737,0;5.4447,-3.439,0;5.6267,-2.7557,0;1.3543,-4.5048,0;.3544,-4.5004,0;.8522,-5.0026,0;3.7082,-4.584,0;3.207,-5.4493,0;3.8902,-5.2673,0;1.9834,.4289,0;1.4822,-.4364,0;.433,3.2604,0; |
| Duplicates | CHEMBL5195326 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195326.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195326.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195326.sdf |