Molecule Type | heteromolecule |
Residue Name (RNME) | RCDD |
Formula | C14H20N2 |
IUPAC InChI Key | NGNJCNYNDBMXSG-ZWNOBZJWSA-N |
IUPAC InChI | InChI=1S/C14H20N2/c1-9-4-5-12-6-13-8-15-7-10(2)16(13)14(12)11(9)3/h4-5,10,13,15H,6-8H2,1-3H3/t10-,13-/m1/s1 |
IUPAC Name | (4R,10aR)-4,6,7-trimethyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1CNC[C@@H]2N1c1c(C2)ccc(c1C)C |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358424 |
ChEMBL ID | 188033 |
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 | 19:40:40 (hh:mm:ss) |
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