Molecule Type | heteromolecule |
Residue Name (RNME) | FCE6 |
Formula | C13H14N2O4S2 |
IUPAC InChI Key | FIVPIPIDMRVLAY-RBJBARPLSA-N |
IUPAC InChI | InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 |
IUPAC Name | |
Common Name | Gliotoxin |
Canonical SMILES (Daylight) | CN1[C@@]2(SS[C@@]3(C1=O)CC1=CC=C[C@@H]([C@H]1N3C2=O)O)CO |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309261 |
ChemSpider ID | 5988 |
ChEMBL ID | 331627 |
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 | 7 days, 6:26:55 (hh:mm:ss) |
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