CompChem-Database: details for selected entry

CHEMBL5199710_p0 (2542698)

FormulaC19H22N4O2
MW338.41
InChIKeyPHDWBDSIYFEJLC-UHFFFAOYNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms25
Number_Rings4
Number_Bonds50
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1.99
logP2.8649
PSA54.63
MR104.009
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol28.992
PM7_Total_Energy_ev-3963.79675
PM7_Electronic_Energy_ev-31303.97881
PM7_Dipole_Debye1.94362
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.668
PM7_LUMO_Energy_ev-0.411
PM7_COSMO_Area_square_ang359.49
PM7_COSMO_Volue_cubic_ang411.49
PM7_Electron_Affinity_ev0.411
PM7_Ionization_Energy_ev8.668
PM7_Energy_Gap_ev8.257
PM7_Global_Hardness_ev4.1285
PM7_Global_Softness_ev0.24221872350732712
PM7_Chemical_Potential_ev-4.5395
PM7_Electronigativity_ev4.5395
PM7_Back_Donation_Energy_ev-1.032125
PM7_Electrophilicity_ev2.4957079144967906
OPENEYE_Name2-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-1-yl]pyrazine
SMILESc1c2c(coc2cc(c1OC)C)CN3CCN(CC3)c4cnccn4
Canonical_SMILESCOc1cc2c(coc2cc1C)CN1CCN(CC1)c1cnccn1
InChI1/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3
InChI_3D1S/C19H22N4O2/c1-14-9-18-16(10-17(14)24-2)15(13-25-18)12-22-5-7-23(8-6-22)19-11-20-3-4-21-19/h3-4,9-11,13H,5-8,12H2,1-2H3
AuxInfo1/0/N:17,18,3,4,15,16,13,14,2,1,5,19,6,8,9,7,11,10,12,20,21,23,22,25,24/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d6s7;d2s7;s1d8;s5;;;s13;s14;s8;;s9;s3d5;s4d12;s12s13s14;s15s16s19;s6s10;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:5.5251,5.2466,0;7.4939,5.6593,0;;0,1.0051,0;1.7348,0,0;6.9999,3.0854,0;6.1892,4.4989,0;6.8187,6.4046,0;6.081,3.4976,0;7.1748,4.7055,0;5.8343,6.1983,0;1.7348,1.0051,0;2.6024,2.5026,0;3.4654,.9977,0;3.4743,3.0026,0;4.3373,1.4977,0;7.3593,8.069,0;4.1877,6.7358,0;5.2135,3.0002,0;.8674,-.4976,0;.8674,1.5126,0;2.6023,1.5026,0;4.346,2.5027,0;7.6757,3.8319,0;5.1662,6.9423,0;5.0357,5.1443,0;7.9833,5.7618,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;7.1025,2.596,0;2.1099,2.4163,0;2.4323,2.9728,0;3.7854,.6135,0;3.1422,.6162,0;3.1533,3.386,0;3.7953,3.386,0;4.8303,1.5812,0;4.5061,1.0271,0;6.8837,8.2235,0;7.8348,7.9145,0;7.5137,8.5445,0;4.291,6.2466,0;4.0845,7.225,0;3.6985,6.6325,0;4.9648,3.4339,0;5.4623,2.5664,0;
DuplicatesCHEMBL5199710_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199710_p0.sdf