Molecule Type | heteromolecule |
Residue Name (RNME) | TPBD |
Formula | C10H13NO |
IUPAC InChI Key | ULKWBVNMJZUEBD-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C10H13NO/c1-8-4-6-9(7-5-8)10(12)11(2)3/h4-7H,1-3H3 |
IUPAC Name | N,N,4-trimethylbenzamide |
Common Name | N,N,4-Trimethylbenzamide |
Canonical SMILES (Daylight) | Cc1ccc(cc1)C(=O)N(C)C |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 902288 |
ChemSpider ID | 75941 |
Visibility | Public |
Molecule Tags | amide ATB3.0 validation Marenich et al. Mobley et al. phenyl SAMPL0 |
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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 | 2:14:05 (hh:mm:ss) |
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