CompChem-Database: details for selected entry

CHEMBL100651 (699)

FormulaC19H15Cl2N3O3
MW404.25
InChIKeyVPAAYYSCJUHANG-LQFNOIFHNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms42
Number_Heavy_Atoms27
Number_Rings3
Number_Bonds44
Rotat_Bonds5
Unbranched_Chain2
Chiral_Centers0
ONatoms6
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP3.71
logP5.25568
PSA76.4
MR105.498
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-5.20252
PM7_Total_Energy_ev-4511.80719
PM7_Electronic_Energy_ev-34769.27544
PM7_Dipole_Debye7.62051
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.928
PM7_LUMO_Energy_ev-1.823
PM7_COSMO_Area_square_ang383.78
PM7_COSMO_Volue_cubic_ang444.66
PM7_Electron_Affinity_ev1.823
PM7_Ionization_Energy_ev8.928
PM7_Energy_Gap_ev7.105
PM7_Global_Hardness_ev3.5525
PM7_Global_Softness_ev0.28149190710767064
PM7_Chemical_Potential_ev-5.3755
PM7_Electronigativity_ev5.3755
PM7_Back_Donation_Energy_ev-0.888125
PM7_Electrophilicity_ev4.066995109078114
OPENEYE_Name4-(2,4-dichloro-5-methoxy-anilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILESC(#N)c1cnc2cc(c(cc2c1Nc3cc(c(cc3Cl)Cl)OC)OC)OC
Canonical_SMILESCOc1cc2c(cc1OC)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI1/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)/f/h24H
InChI_3D1S/C19H15Cl2N3O3/c1-25-16-7-15(12(20)5-13(16)21)24-19-10(8-22)9-23-14-6-18(27-3)17(26-2)4-11(14)19/h4-7,9H,1-3H3,(H,23,24)
AuxInfo1/1/N:19,17,18,2,5,3,4,1,6,7,8,15,16,9,10,14,12,13,11,26,27,20,21,22,25,23,24/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNNNOOOClClHHHHHHHHHHHHHHH/rB:;;;;;s1s6;d2;d3s8;d4;d7s8;s2;s3d12;s4;d5s10;s5d14;;;;t1;d6s9;s10s11;s12s17;s13s18;s14s19;s15;s16;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/rC:4.3437,-.5122,0;.8707,-.4993,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;;0,1.0089,0;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;-.8638,-1.5013,0;-.8705,2.5063,0;7.5719,-3.153,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;-.8653,-.5013,0;-.8675,1.5063,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;.8712,-.9993,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;2.1597,-2.5029,0;
DuplicatesCHEMBL100651
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100651.sdf