Molecule Type | heteromolecule |
Residue Name (RNME) | 1DVE |
Formula | C14H15ClN2O3 |
IUPAC InChI Key | WBMYESRHCGKVIX-LBPRGKRZSA-N |
IUPAC InChI | InChI=1S/C14H15ClN2O3/c1-20-8-17-11-5-4-9(15)7-10(11)13(18)16-6-2-3-12(16)14(17)19/h4-5,7,12H,2-3,6,8H2,1H3/t12-/m0/s1 |
IUPAC Name | (6aS)-2-chloro-5-(methoxymethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione |
Common Name | (11aS)-7-Chloro-10-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11(10H,11aH)-dione |
Canonical SMILES (Daylight) | COCN1C(=O)[C@@H]2CCCN2C(=O)c2c1ccc(c2)Cl |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335641 |
ChemSpider ID | 349563 |
ChEMBL ID | 1978940 |
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 | 1 day, 7:09:59 (hh:mm:ss) |
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