CHEMBL5199639 (2542622) |
Formula | C17H12N6O3S |
MW | 380.38 |
InChIKey | DVBCDFQHJKMIDI-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 27 |
Number_Rings | 4 |
Number_Bonds | 42 |
Rotat_Bonds | 5 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 0 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.58 |
logP | 1.4134 |
PSA | 136.24 |
MR | 98.838 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 75.44247 |
PM7_Total_Energy_ev | -4425.96228 |
PM7_Electronic_Energy_ev | -34124.73866 |
PM7_Dipole_Debye | 5.11229 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -8.916 |
PM7_LUMO_Energy_ev | -1.663 |
PM7_COSMO_Area_square_ang | 355.88 |
PM7_COSMO_Volue_cubic_ang | 413.93 |
PM7_Electron_Affinity_ev | 1.663 |
PM7_Ionization_Energy_ev | 8.916 |
PM7_Energy_Gap_ev | 7.253 |
PM7_Global_Hardness_ev | 3.6265 |
PM7_Global_Softness_ev | 0.2757479663587481 |
PM7_Chemical_Potential_ev | -5.2895 |
PM7_Electronigativity_ev | 5.2895 |
PM7_Back_Donation_Energy_ev | -0.906625 |
PM7_Electrophilicity_ev | 3.857550013787398 |
OPENEYE_Name | 2-(3-acetonylsulfanyl-5-pyrazin-2-yl-1,2,4-triazol-4-yl)isoindoline-1,3-dione |
SMILES | c1ccc2c(c1)C(=O)N(C2=O)n3c(nnc3SCC(=O)C)c4cnccn4 |
Canonical_SMILES | CC(=O)CSc1nnc(n1N1C(=O)c2c(C1=O)cccc2)c1nccnc1 |
InChI | 1/C17H12N6O3S/c1-10(24)9-27-17-21-20-14(13-8-18-6-7-19-13)22(17)23-15(25)11-4-2-3-5-12(11)16(23)26/h2-8H,9H2,1H3 |
InChI_3D | 1S/C17H12N6O3S/c1-10(24)9-27-17-21-20-14(13-8-18-6-7-19-13)22(17)23-15(25)11-4-2-3-5-12(11)16(23)26/h2-8H,9H2,1H3 |
AuxInfo | 1/0/N:16,1,2,3,4,5,6,7,17,15,8,9,10,11,13,14,12,18,19,20,21,22,23,26,24,25,27/E:(2,3)(4,5)(11,12)(15,16)(25,26)/rA:39nCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s10;;s8;s9;;s15;s15;s5d7;s6d10;d11;d12s20;s11s12;s13s14s22;d13;d14;d15;s12s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.7059,-4.1736,0;4.0311,-3.4288,0;5.9915,-3.0089,0;1.736,0,0;1.736,-1.0071,0;5.3167,-2.264,0;5.6256,-1.3129,0;5.6246,.3047,0;2.6938,.311,0;2.6938,-1.3184,0;6.6495,2.7439,0;7.628,2.5377,0;5.9817,1.9996,0;5.6828,-3.96,0;4.3332,-2.4703,0;6.5784,-1.0044,0;6.5775,.0002,0;5.0358,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;6.3387,3.6944,0;5.3138,1.2552,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.5535,-4.6499,0;3.5426,-3.5356,0;6.4804,-2.9041,0;7.7311,3.027,0;7.5249,2.0485,0;8.1172,2.4347,0;5.6095,2.3335,0;6.3538,1.6657,0; |
Duplicates | CHEMBL5199639 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199639.sdf |