Molecule Type | heteromolecule |
Residue Name (RNME) | 56GA |
Formula | C14H12N2O4S |
IUPAC InChI Key | HNYKCINDWQEAAS-AATRIKPKSA-N |
IUPAC InChI | InChI=1S/C14H12N2O4S/c15-7-9-8-3-1-2-4-11(8)21-13(9)16-12(18)6-5-10(17)14(19)20/h5-6H,1-4H2,(H,16,18)(H,19,20)/b6-5+ |
IUPAC Name | |
Common Name | (3E)-5-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2,5-dioxo-3-pentenoicacid |
Canonical SMILES (Daylight) | N#Cc1c(NC(=O)/C=C/C(=O)C(=O)O)sc2c1CCCC2 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249473 |
ChemSpider ID | 26376914 |
ChEMBL ID | 1632347 |
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 | 1 day, 8:59:28 (hh:mm:ss) |
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