CHEMBL5199621 (2542601) |
Formula | C20H23NO5 |
MW | 357.41 |
InChIKey | XJUVZSOXQLVHQG-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 49 |
Number_Heavy_Atoms | 26 |
Number_Rings | 2 |
Number_Bonds | 50 |
Rotat_Bonds | 9 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.09 |
logP | 3.5273 |
PSA | 68.23 |
MR | 100.782 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -131.75569 |
PM7_Total_Energy_ev | -4427.88495 |
PM7_Electronic_Energy_ev | -35518.67124 |
PM7_Dipole_Debye | 5.26361 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.45 |
PM7_LUMO_Energy_ev | -0.194 |
PM7_COSMO_Area_square_ang | 379.89 |
PM7_COSMO_Volue_cubic_ang | 435.26 |
PM7_Electron_Affinity_ev | 0.194 |
PM7_Ionization_Energy_ev | 8.45 |
PM7_Energy_Gap_ev | 8.256 |
PM7_Global_Hardness_ev | 4.128 |
PM7_Global_Softness_ev | 0.24224806201550386 |
PM7_Chemical_Potential_ev | -4.322 |
PM7_Electronigativity_ev | 4.322 |
PM7_Back_Donation_Energy_ev | -1.032 |
PM7_Electrophilicity_ev | 2.2625586240310076 |
OPENEYE_Name | (~{E})-~{N}-[(3-hydroxyphenyl)methyl]-~{N}-(3,4,5-trimethoxyphenyl)but-2-enamide |
SMILES | c1cc(cc(c1)O)CN(c2cc(c(c(c2)OC)OC)OC)C(=O)C=CC |
Canonical_SMILES | C/C=C/C(=O)N(c1cc(OC)c(c(c1)OC)OC)Cc1cccc(c1)O |
InChI | 1/C20H23NO5/c1-5-7-19(23)21(13-14-8-6-9-16(22)10-14)15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12,22H,13H2,1-4H3 |
InChI_3D | 1S/C20H23NO5/c1-5-7-19(23)21(13-14-8-6-9-16(22)10-14)15-11-17(24-2)20(26-4)18(12-15)25-3/h5-12,22H,13H2,1-4H3/b7-5+ |
AuxInfo | 1/0/N:16,17,18,19,14,1,13,2,3,4,5,6,20,7,8,9,10,11,15,12,21,23,22,24,25,26/E:(2,3)(11,12)(17,18)(24,25)/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;s5;d6;d10s11;;w13;s13;s14;;;;s7;s8s15s20;d15;s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4634,-2.0038,0;1.7284,-2.0013,0;.8675,.4975,0;2.5966,-1.505,0;0,2.0104,0;3.462,-3.009,0;1.727,-3.0065,0;2.5937,-3.5154,0;3.4663,.9937,0;2.601,1.495,0;3.4648,-.0063,0;2.6024,2.495,0;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;4.3287,-3.5077,0;.8588,-3.5026,0;2.5923,-4.5154,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8964,-1.7538,0;1.2961,-1.75,0;3.8997,1.2431,0;2.1676,1.2456,0;3.1024,2.4943,0;2.1025,2.4957,0;2.6032,2.995,0;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 | CHEMBL5199621 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199621.sdf |