CompChem-Database: details for selected entry

CHEMBL100237_t0 (258)

FormulaC16H15ClN2O2S
MW334.82
InChIKeyDJSIDTVOVQBTCC-QWOVJGMINA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms37
Number_Heavy_Atoms22
Number_Rings2
Number_Bonds38
Rotat_Bonds7
Unbranched_Chain6
Chiral_Centers0
ONatoms4
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors4
Lipinski_Violations1
XLogP30
XLogP6.19
logP4.786
PSA85.89
MR93.992
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol40.70391
PM7_Total_Energy_ev-3571.0889
PM7_Electronic_Energy_ev-25057.40441
PM7_Dipole_Debye2.08941
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.125
PM7_LUMO_Energy_ev-0.832
PM7_COSMO_Area_square_ang346.72
PM7_COSMO_Volue_cubic_ang392.72
PM7_Electron_Affinity_ev0.832
PM7_Ionization_Energy_ev9.125
PM7_Energy_Gap_ev8.293
PM7_Global_Hardness_ev4.1465
PM7_Global_Softness_ev0.2411672494875196
PM7_Chemical_Potential_ev-4.9785
PM7_Electronigativity_ev4.9785
PM7_Back_Donation_Energy_ev-1.036625
PM7_Electrophilicity_ev2.9887208790546245
OPENEYE_Name(3~{E})-~{N}-[3-[(~{E})-allyloxyiminomethyl]-4-chloro-phenyl]-2-methyl-furan-3-carboximidothioic acid
SMILESc1cc(c(cc1N=C(c2ccoc2C)S)C=NOCC=C)Cl
Canonical_SMILESC=CCO/N=C/c1cc(ccc1Cl)/N=C(c1ccoc1C)/S
InChI1/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/f/h22H
InChI_3D1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/b18-10+
AuxInfo1/1/N:11,15,13,1,2,3,16,5,4,12,10,7,8,6,9,14,22,18,17,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s4;s1d4;s2d7;d6;;s7;d11;s6;s10;s13;s8w14;w12;s5s10;s16s18;s14;s9;s1;s2;s3;s4;s5;s11;s11;s12;s13;s15;s15;s15;s16;s16;s21;/rC:1.3568,-3.4444,0;1.9466,-4.2583,0;;2.7617,-2.4263,0;-.3065,.9518,0;1.0015,0,0;3.3515,-3.2402,0;1.7673,-2.5325,0;2.947,-4.1604,0;1.3133,.9518,0;8.1021,-5.3454,0;4.3459,-3.134,0;7.1078,-5.4517,0;1.5883,-.8097,0;2.2648,1.2595,0;6.5186,-4.6437,0;1.1805,-1.7228,0;4.935,-3.942,0;.5008,1.5426,0;5.9294,-3.8357,0;2.583,-.7064,0;3.5338,-4.9701,0;.8594,-3.4953,0;1.7414,-4.7143,0;-.2944,-.4041,0;2.9649,-1.9695,0;-.7821,1.1061,0;8.3967,-5.7494,0;8.3047,-4.8883,0;4.5484,-2.6768,0;6.9052,-5.9088,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;6.9226,-4.3491,0;6.1146,-4.9383,0;2.7869,-.2499,0;
DuplicatesCHEMBL100237_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100237_t0.sdf