CHEMBL5199977_p0_t0 (2542972) |
Formula | C18H15ClN2O3S |
MW | 374.84 |
InChIKey | ZSEMSLCACOUIRO-HPHMPNDVNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 25 |
Number_Rings | 3 |
Number_Bonds | 42 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.05 |
logP | 3.9925 |
PSA | 99.21 |
MR | 104.023 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -22.35213 |
PM7_Total_Energy_ev | -4113.57194 |
PM7_Electronic_Energy_ev | -29492.32019 |
PM7_Dipole_Debye | 7.12202 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.973 |
PM7_LUMO_Energy_ev | -1.085 |
PM7_COSMO_Area_square_ang | 375.55 |
PM7_COSMO_Volue_cubic_ang | 412.33 |
PM7_Electron_Affinity_ev | 1.085 |
PM7_Ionization_Energy_ev | 8.973 |
PM7_Energy_Gap_ev | 7.888 |
PM7_Global_Hardness_ev | 3.944 |
PM7_Global_Softness_ev | 0.2535496957403651 |
PM7_Chemical_Potential_ev | -5.029 |
PM7_Electronigativity_ev | 5.029 |
PM7_Back_Donation_Energy_ev | -0.986 |
PM7_Electrophilicity_ev | 3.2062425202839755 |
OPENEYE_Name | (5~{Z})-2-amino-5-[[3-[(4-chlorophenyl)methoxy]-4-methoxy-phenyl]methylene]thiazol-4-one |
SMILES | c1cc(c(cc1C=C2C(=O)N=C(S2)N)OCc3ccc(cc3)Cl)OC |
Canonical_SMILES | COc1ccc(cc1OCc1ccc(cc1)Cl)/C=C/1SC(=NC1=O)N |
InChI | 1/C18H15ClN2O3S/c1-23-14-7-4-12(9-16-17(22)21-18(20)25-16)8-15(14)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)/f/h20H2 |
InChI_3D | 1S/C18H15ClN2O3S/c1-23-14-7-4-12(9-16-17(22)21-18(20)25-16)8-15(14)24-10-11-2-5-13(19)6-3-11/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9- |
AuxInfo | 1/1/N:17,2,3,1,5,6,4,7,16,18,9,8,12,10,11,13,14,15,25,20,19,21,22,23,24/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s4;s7d10;s5d6;;s13;;s8w13;;s9;s14d15;s15;d14;s10s17;s11s18;s13s15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s20;s20;/rC:-2.4167,2.5487,0;-1.5552,6.8272,0;.1412,7.191,0;-2.6293,3.5258,0;-1.766,7.81,0;-.0696,8.1739,0;-.7202,2.9126,0;-1.466,2.2386,0;-.6027,6.5226,0;-1.8835,4.1998,0;-.9252,3.8966,0;-1.0243,8.4883,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-3.0486,5.4814,0;-.393,5.5449,0;1.0014,0,0;2.2646,1.2597,0;-.5889,-.8082,0;-2.0961,5.177,0;-.1833,4.5671,0;.5007,1.5426,0;-1.234,9.4661,0;-2.7877,2.2134,0;-1.9257,6.4914,0;.6168,7.0367,0;-3.1053,3.6788,0;-2.2423,7.9622,0;.3024,8.508,0;-.2448,2.7576,0;-1.6291,.9258,0;-3.2008,5.0052,0;-2.8964,5.9577,0;-3.5249,5.6337,0;.0959,5.6497,0;-.8819,5.44,0;2.3692,1.7486,0;2.6357,.9246,0; |
Duplicates | CHEMBL5199977_p0_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199977_p0_t0.sdf |