CompChem-Database: details for selected entry

CHEMBL5199706 (2542694)

FormulaC16H12F3N7O
MW375.32
InChIKeyIUERXQWRYKJCCJ-HFVXRDAINA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms39
Number_Heavy_Atoms27
Number_Rings3
Number_Bonds41
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms8
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP0.87
logP3.4775
PSA132.7
MR88.797
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-51.13826
PM7_Total_Energy_ev-5121.48568
PM7_Electronic_Energy_ev-34184.5341
PM7_Dipole_Debye1.04686
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.389
PM7_LUMO_Energy_ev-2.013
PM7_COSMO_Area_square_ang366.38
PM7_COSMO_Volue_cubic_ang396.43
PM7_Electron_Affinity_ev2.013
PM7_Ionization_Energy_ev9.389
PM7_Energy_Gap_ev7.376
PM7_Global_Hardness_ev3.688
PM7_Global_Softness_ev0.27114967462039047
PM7_Chemical_Potential_ev-5.701
PM7_Electronigativity_ev5.701
PM7_Back_Donation_Energy_ev-0.922
PM7_Electrophilicity_ev4.406372152928417
OPENEYE_Name4-(2-amino-4-pyridyl)-6-[6-(trifluoromethyl)-3-pyridyl]pyrimidine-2-carbohydrazide
SMILESc1cc(ncc1c2cc(nc(n2)C(=O)NN)c3ccnc(c3)N)C(F)(F)F
Canonical_SMILESNNC(=O)c1nc(cc(n1)c1ccnc(c1)N)c1ccc(nc1)C(F)(F)F
InChI1/C16H12F3N7O/c17-16(18,19)12-2-1-9(7-23-12)11-6-10(8-3-4-22-13(20)5-8)24-14(25-11)15(27)26-21/h1-7H,21H2,(H2,20,22)(H,26,27)/f/h26H,20H2
InChI_3D1S/C16H12F3N7O/c17-16(18,19)12-2-1-9(7-23-12)11-6-10(8-3-4-22-13(20)5-8)24-14(25-11)15(27)26-21/h1-7H,21H2,(H2,20,22)(H,26,27)
AuxInfo1/1/N:1,2,3,6,4,5,7,9,8,11,10,12,13,14,15,16,25,26,27,21,22,18,17,20,19,23,24/E:(17,18,19)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHH/rB:d1;;;;d3;;s1d7;s3d4;d5s8;s5s9;s2;s4;;s14;s12;s7d12;s6d13;s10d14;d11s14;s13;;s15s22;d15;s16;s16;s16;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;/rC:;-.8675,.4975,0;3.4547,-3.0115,0;1.7197,-3.0039,0;1.7284,-1.0088,0;3.4503,-4.0166,0;.8675,1.5027,0;.8675,.4975,0;2.5893,-2.5102,0;1.7328,-.0038,0;2.5937,-1.5102,0;-.8675,1.5027,0;1.7153,-4.0091,0;3.4676,-.0113,0;4.3372,.4824,0;-1.735,2.0001,0;0,2.0104,0;2.5806,-4.5206,0;2.6024,.5,0;3.4632,-1.0164,0;.8457,-4.5028,0;6.0692,.4699,0;5.1996,-.0238,0;4.3444,1.4824,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;3.8884,-2.7627,0;1.2881,-2.7514,0;1.2947,-1.2576,0;3.883,-4.2672,0;1.3012,1.7514,0;.842,-5.0028,0;.4145,-4.2496,0;6.5004,.2168,0;6.0728,.9699,0;5.196,-.5238,0;
DuplicatesCHEMBL5199706
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199706.sdf