CHEMBL100118 (122) |
Formula | C13H14N2OS2 |
MW | 278.39 |
InChIKey | UQVQEESUXYVOER-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 32 |
Number_Heavy_Atoms | 18 |
Number_Rings | 2 |
Number_Bonds | 33 |
Rotat_Bonds | 3 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 1 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.96 |
logP | 3.1509 |
PSA | 83.27 |
MR | 85.049 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 29.44253 |
PM7_Total_Energy_ev | -2806.07964 |
PM7_Electronic_Energy_ev | -18825.9777 |
PM7_Dipole_Debye | 3.26165 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.543 |
PM7_LUMO_Energy_ev | -1.343 |
PM7_COSMO_Area_square_ang | 289.96 |
PM7_COSMO_Volue_cubic_ang | 327.48 |
PM7_Electron_Affinity_ev | 1.343 |
PM7_Ionization_Energy_ev | 8.543 |
PM7_Energy_Gap_ev | 7.2 |
PM7_Global_Hardness_ev | 3.6 |
PM7_Global_Softness_ev | 0.2777777777777778 |
PM7_Chemical_Potential_ev | -4.943 |
PM7_Electronigativity_ev | 4.943 |
PM7_Back_Donation_Energy_ev | -0.9 |
PM7_Electrophilicity_ev | 3.3935068055555555 |
OPENEYE_Name | (3~{E})-3-[[bis(methylsulfanyl)methyleneamino]methylene]-1-methyl-indolin-2-one |
SMILES | c1ccc2c(c1)C(=CN=C(SC)SC)C(=O)N2C |
Canonical_SMILES | CSC(=N/C=C/1c2ccccc2N(C1=O)C)SC |
InChI | 1/C13H14N2OS2/c1-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(17-2)18-3/h4-8H,1-3H3 |
InChI_3D | 1S/C13H14N2OS2/c1-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(17-2)18-3/h4-8H,1-3H3/b10-8+ |
AuxInfo | 1/0/N:11,12,13,1,2,3,4,9,5,7,6,8,10,14,15,16,17,18/E:(2,3)(17,18)/rA:32nCCCCCCCCCCCCCNNOSSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w7;;;;;s9d10;s6s8s11;d8;s10s12;s10s13;s1;s2;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;4.2899,-2.4226,0;3.0028,2.268,0;3.9297,-4.1168,0;5.9372,-1.8875,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2858,.5024,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.6682,-1.6351,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;5.5656,-1.5529,0;6.3087,-2.222,0;6.2718,-1.5159,0; |
Duplicates | CHEMBL100118 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100118.sdf |