Molecule Type | heteromolecule |
Residue Name (RNME) | BBE |
Formula | C19H20N4O4S |
IUPAC InChI Key | BMPTWGBWJRVEGN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C19H20N4O4S/c1-13-7-6-10-15(11-13)28(26,27)22(2)16-17(20)23(19(25)21-18(16)24)12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3,(H,21,24,25) |
IUPAC Name | |
Common Name | N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N,3-dimethylbenzenesulfonamide |
Canonical SMILES (Daylight) | Cc1cccc(c1)S(=O)(=O)N(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 14832 |
ChemSpider ID | 34949655 |
PDB hetId | BBE |
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 | 2 days, 12:39:09 (hh:mm:ss) |
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