Molecule Type | heteromolecule |
Residue Name (RNME) | EWPN |
Formula | C17H10Cl2N2O3S |
IUPAC InChI Key | SOWIGVMKLFSQHL-IFRROFPPSA-N |
IUPAC InChI | InChI=1S/C17H10Cl2N2O3S/c18-10-2-3-11-14(6-10)25-16(15(11)19)17(22)21-20-7-9-1-4-12-13(5-9)24-8-23-12/h1-7H,8H2,(H,21,22)/b20-7+ |
IUPAC Name | N-(1,3-benzodioxol-5-ylmethylideneamino)-3,6-dichloro-1-benzothiophene-2-carboxamide |
Common Name | N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-3,6-dichloro-1-benzothiophene-2-carbohydrazide |
Canonical SMILES (Daylight) | Clc1ccc2c(c1)sc(c2Cl)C(=O)N/N=C/c1ccc2c(c1)OCO2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335604 |
ChemSpider ID | 4497796 |
ChEMBL ID | 1978067 |
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 | 4 days, 8:26:47 (hh:mm:ss) |
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