CompChem-Database: details for selected entry

CHEMBL5199760 (2542755)

FormulaC18H21NO4
MW315.37
InChIKeyCCXFULBIXLDETR-LILDFLRNNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms44
Number_Heavy_Atoms23
Number_Rings2
Number_Bonds45
Rotat_Bonds8
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor3
HB_Acceptor3
OpenEye_HB_Donors3
OpenEye_HB_Acceptors1
Lipinski_HB_Donors3
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP2.36
logP3.4858
PSA78.79
MR90.0837
ABS0.55
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-129.11686
PM7_Total_Energy_ev-3861.56995
PM7_Electronic_Energy_ev-28110.8786
PM7_Dipole_Debye4.89795
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.78
PM7_LUMO_Energy_ev-0.266
PM7_COSMO_Area_square_ang341.31
PM7_COSMO_Volue_cubic_ang387.4
PM7_Electron_Affinity_ev0.266
PM7_Ionization_Energy_ev8.78
PM7_Energy_Gap_ev8.514
PM7_Global_Hardness_ev4.257
PM7_Global_Softness_ev0.2349072116513977
PM7_Chemical_Potential_ev-4.523
PM7_Electronigativity_ev4.523
PM7_Back_Donation_Energy_ev-1.06425
PM7_Electrophilicity_ev2.4028105473338033
OPENEYE_Name2-(2-~{tert}-butyl-5-hydroxy-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILESc1cc(cc(c1C(C)(C)C)OCC(=O)Nc2ccc(cc2)O)O
Canonical_SMILESO=C(Nc1ccc(cc1)O)COc1cc(O)ccc1C(C)(C)C
InChI1/C18H21NO4/c1-18(2,3)15-9-8-14(21)10-16(15)23-11-17(22)19-12-4-6-13(20)7-5-12/h4-10,20-21H,11H2,1-3H3,(H,19,22)/f/h19H
InChI_3D1S/C18H21NO4/c1-18(2,3)15-9-8-14(21)10-16(15)23-11-17(22)19-12-4-6-13(20)7-5-12/h4-10,20-21H,11H2,1-3H3,(H,19,22)
AuxInfo1/1/N:14,15,16,2,3,5,6,4,1,7,17,9,10,11,8,12,13,18,19,21,22,20,23/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;s22;/rC:-.8675,.4975,0;4.3287,4.2579,0;3.4612,5.7604,0;;5.1992,4.7605,0;4.3317,6.263,0;.8675,1.5027,0;-.8675,1.5027,0;3.4641,4.7604,0;5.2052,5.7656,0;.8675,.4975,0;0,2.0104,0;1.7321,4.7604,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;.866,4.2604,0;-1.735,2.0001,0;2.5981,4.2604,0;1.7321,5.7604,0;6.0712,6.2656,0;1.7328,-.0038,0;0,3.7604,0;-1.3001,.2469,0;4.328,3.7579,0;3.0278,6.0098,0;0,-.5,0;5.6315,4.5092,0;4.3303,6.763,0;1.3012,1.7514,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;.616,4.6934,0;1.116,3.8274,0;2.5981,3.7604,0;6.5042,6.0156,0;2.1662,.2456,0;
DuplicatesCHEMBL5199760
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199760.sdf