CHEMBL5199953 (2542948) |
Formula | C20H23NO4 |
MW | 341.41 |
InChIKey | UZGWNULLBSNHAQ-PKSOQXRJNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 48 |
Number_Heavy_Atoms | 25 |
Number_Rings | 2 |
Number_Bonds | 49 |
Rotat_Bonds | 8 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 2 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 3.45 |
logP | 3.9828 |
PSA | 75.63 |
MR | 98.2552 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -124.61951 |
PM7_Total_Energy_ev | -4134.18664 |
PM7_Electronic_Energy_ev | -31524.41679 |
PM7_Dipole_Debye | 6.60012 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.94 |
PM7_LUMO_Energy_ev | -0.633 |
PM7_COSMO_Area_square_ang | 373.44 |
PM7_COSMO_Volue_cubic_ang | 425.46 |
PM7_Electron_Affinity_ev | 0.633 |
PM7_Ionization_Energy_ev | 8.94 |
PM7_Energy_Gap_ev | 8.307 |
PM7_Global_Hardness_ev | 4.1535 |
PM7_Global_Softness_ev | 0.24076080414108583 |
PM7_Chemical_Potential_ev | -4.7865 |
PM7_Electronigativity_ev | 4.7865 |
PM7_Back_Donation_Energy_ev | -1.038375 |
PM7_Electrophilicity_ev | 2.7579851029252436 |
OPENEYE_Name | ~{N}-(3-acetyl-4-hydroxy-phenyl)-2-(2-~{tert}-butylphenoxy)acetamide |
SMILES | c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(c(c2)C(=O)C)O |
Canonical_SMILES | O=C(Nc1ccc(c(c1)C(=O)C)O)COc1ccccc1C(C)(C)C |
InChI | 1/C20H23NO4/c1-13(22)15-11-14(9-10-17(15)23)21-19(24)12-25-18-8-6-5-7-16(18)20(2,3)4/h5-11,23H,12H2,1-4H3,(H,21,24)/f/h21H |
InChI_3D | 1S/C20H23NO4/c1-13(22)15-11-14(9-10-17(15)23)21-19(24)12-25-18-8-6-5-7-16(18)20(2,3)4/h5-11,23H,12H2,1-4H3,(H,21,24) |
AuxInfo | 1/1/N:15,16,17,18,1,2,3,5,4,6,7,19,13,10,8,9,11,12,14,20,21,22,24,23,25/E:(2,3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s6d8;d5s9;s8;;s13;;;;s14;s9s16s17s18;s10s14;d13;d14;s11;s12s19;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5952,7.2604,0;-.8675,1.5027,0;-3.4657,7.763,0;-3.4627,5.7579,0;-4.3332,6.2605,0;.8675,1.5027,0;-2.5981,6.2604,0;-4.3391,7.2656,0;0,2.0104,0;-5.1977,5.7579,0;-1.7321,4.7604,0;-5.1948,4.7579,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-1.7321,5.7604,0;-6.0652,6.2554,0;-2.5981,4.2604,0;-5.2052,7.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,7.5098,0;-1.3012,1.7514,0;-3.4642,8.263,0;-3.4619,5.2579,0;-4.6948,4.7594,0;-5.6948,4.7564,0;-5.1933,4.2579,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-1.116,3.8274,0;-.616,4.6934,0;-1.299,6.0104,0;-5.2052,8.2656,0; |
Duplicates | CHEMBL5199953 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.sdf |