Molecule Type | heteromolecule |
Residue Name (RNME) | KPFH |
Formula | C11H17N3S4 |
IUPAC InChI Key | ABWAJSDROQUJFX-BENRWUELSA-N |
IUPAC InChI | InChI=1S/C11H17N3S4/c1-13(2)9(15)12-10-14(11(16)18-17-10)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3/b12-10- |
IUPAC Name | (1Z)-1-(4-cyclohexyl-5-sulfanylidene-1,2,4-dithiazolidin-3-ylidene)-3,3-dimethylthiourea 1-(4-cyclohexyl-5-sulfanylidene-1,2,4-dithiazolidin-3-ylidene)-3,3-dimethylthiourea |
Common Name | N'-(4-Cyclohexyl-5-thioxo-1,2,4-dithiazolidin-3-ylidene)-N,N-dimethylthiourea |
Canonical SMILES (Daylight) | S=C(N(C)C)/N=c/1\ssc(=S)n1C1CCCCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335710 |
ChemSpider ID | 4742781 |
ChEMBL ID | 1980472 |
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 | 3 days, 3:50:08 (hh:mm:ss) |
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