CompChem-Database: details for selected entry

CHEMBL5199769 (2542764)

FormulaC17H18O6
MW318.33
InChIKeyCVSJQNICQURCKI-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms41
Number_Heavy_Atoms23
Number_Rings2
Number_Bonds42
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor0
HB_Acceptor1
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP3.43
logP2.9402
PSA63.22
MR83.8105
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-168.70672
PM7_Total_Energy_ev-4100.64977
PM7_Electronic_Energy_ev-29315.00898
PM7_Dipole_Debye3.17515
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.078
PM7_LUMO_Energy_ev-0.584
PM7_COSMO_Area_square_ang338.92
PM7_COSMO_Volue_cubic_ang373.17
PM7_Electron_Affinity_ev0.584
PM7_Ionization_Energy_ev9.078
PM7_Energy_Gap_ev8.494
PM7_Global_Hardness_ev4.247
PM7_Global_Softness_ev0.2354603249352484
PM7_Chemical_Potential_ev-4.831
PM7_Electronigativity_ev4.831
PM7_Back_Donation_Energy_ev-1.06175
PM7_Electrophilicity_ev2.747652578290558
OPENEYE_Name(2-methoxyphenyl) 3,4,5-trimethoxybenzoate
SMILESc1ccc(c(c1)OC(=O)c2cc(c(c(c2)OC)OC)OC)OC
Canonical_SMILESCOc1cc(cc(c1OC)OC)C(=O)Oc1ccccc1OC
InChI1/C17H18O6/c1-19-12-7-5-6-8-13(12)23-17(18)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3
InChI_3D1S/C17H18O6/c1-19-12-7-5-6-8-13(12)23-17(18)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3
AuxInfo1/0/N:14,15,16,17,2,1,4,3,5,6,7,9,8,10,11,12,13,18,20,21,22,23,19/E:(2,3)(9,10)(14,15)(20,21)/rA:41nCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5s6;d3;d4s8;s5;d6;d10s11;s7;;;;;d13;s8s13;s9s14;s10s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.4686,2.9925,0;2.6055,4.4976,0;2.6054,3.4976,0;.8675,1.5027,0;0,2.0104,0;4.3406,3.4925,0;3.4775,4.9976,0;4.3495,4.4976,0;1.7379,3.0001,0;-.866,3.5104,0;5.1977,1.9875,0;2.6115,6.4976,0;6.0815,4.4925,0;.8734,3.5027,0;1.735,2.0001,0;0,3.0104,0;5.2036,2.9874,0;3.4775,5.9976,0;5.217,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.4664,2.4925,0;2.1729,4.7483,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.6977,1.9904,0;5.6977,1.9845,0;5.1948,1.4875,0;2.3615,6.0646,0;2.1785,6.7476,0;2.8615,6.9307,0;5.8302,4.0603,0;6.3328,4.9248,0;6.5138,4.2413,0;
DuplicatesCHEMBL5199769
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199769.sdf