CompChem-Database: details for selected entry

CHEMBL100403 (426)

FormulaC19H15FN2O3
MW338.34
InChIKeyZTHABKVHJZHMGZ-QWOVJGMINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms40
Number_Heavy_Atoms25
Number_Rings3
Number_Bonds42
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.44
logP4.2142
PSA64.36
MR92.3137
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-57.93509
PM7_Total_Energy_ev-4258.23536
PM7_Electronic_Energy_ev-28220.604
PM7_Dipole_Debye4.55069
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.822
PM7_LUMO_Energy_ev-1.138
PM7_COSMO_Area_square_ang360.11
PM7_COSMO_Volue_cubic_ang390.39
PM7_Electron_Affinity_ev1.138
PM7_Ionization_Energy_ev8.822
PM7_Energy_Gap_ev7.684
PM7_Global_Hardness_ev3.842
PM7_Global_Softness_ev0.2602811035918792
PM7_Chemical_Potential_ev-4.98
PM7_Electronigativity_ev4.98
PM7_Back_Donation_Energy_ev-0.9605
PM7_Electrophilicity_ev3.2275377407600208
OPENEYE_Name(~{E})-3-(4-fluorophenyl)-~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)prop-2-enamide
SMILESc1cc(cc(c1c2cnco2)OC)NC(=O)C=Cc3ccc(cc3)F
Canonical_SMILESCOc1cc(ccc1c1cnco1)NC(=O)/C=C/c1ccc(cc1)F
InChI1/C19H15FN2O3/c1-24-17-10-15(7-8-16(17)18-11-21-12-25-18)22-19(23)9-4-13-2-5-14(20)6-3-13/h2-12H,1H3,(H,22,23)/f/h22H
InChI_3D1S/C19H15FN2O3/c1-24-17-10-15(7-8-16(17)18-11-21-12-25-18)22-19(23)9-4-13-2-5-14(20)6-3-13/h2-12H,1H3,(H,22,23)/b9-4+
AuxInfo1/1/N:19,2,3,16,5,6,4,1,17,7,8,9,11,14,12,10,13,15,18,25,20,21,22,24,23/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1;s2d3;s4d7;s7d10;s5d6;d8s10;s11;w16;s17;;s8d9;s12s18;d18;s9s15;s13s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s19;s21;/rC:-2.0024,.5855,0;-6.6602,5.7164,0;-7.1884,4.0637,0;-2.9537,.8941,0;-7.6177,6.0224,0;-8.1459,4.3698,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.4504,4.7386,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-8.3654,5.3507,0;-.3065,.9519,0;-5.4979,4.4341,0;-5.2853,3.457,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-4.1202,2.1754,0;-3.5929,3.8252,0;.5007,1.5426,0;-.7232,2.9159,0;-9.3179,5.6551,0;-1.8976,.0966,0;-6.2897,6.0522,0;-7.0814,3.5753,0;-3.3241,.5583,0;-7.7225,6.5113,0;-8.5149,4.0324,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1279,4.7705,0;-5.6553,3.1207,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;
DuplicatesCHEMBL100403
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.sdf