Molecule Type | heteromolecule |
Residue Name (RNME) | 4F4U |
Formula | C18H13N3O3S3 |
IUPAC InChI Key | RQUMDVFMFJHSOT-DHDCSXOGSA-N |
IUPAC InChI | InChI=1S/C18H13N3O3S3/c1-24-13-8-10(6-7-12(13)22)9-15-16(23)21(18(25)27-15)20-17-19-11-4-2-3-5-14(11)26-17/h2-9,20,22H,1H3/b15-9- |
IUPAC Name | (5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(ccc1O)/C=C/1\SC(=S)N(C1=O)NC1=[N]=[C]2=CC=CC=C2S1 |
Number of atoms | 40 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182206 |
ChEMBL ID | 1276781 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 6:02:25 (hh:mm:ss) |
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