Molecule Type | heteromolecule |
Residue Name (RNME) | 7CGX |
Formula | C7H8N4O2S |
IUPAC InChI Key | XUUZUFNGKWHTSA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-1-3-6(4-2-5)11(12)13/h1-4H,8H2,(H2,9,10,14) |
IUPAC Name | 3-amino-1-(4-nitrophenyl)thiourea |
Common Name | N-(4-Nitrophenyl)hydrazinecarbothioamide |
Canonical SMILES (Daylight) | NNC(=S)Nc1ccc(cc1)[N+](=O)[O-] |
Number of atoms | 22 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 81117 |
ChemSpider ID | 4343414 |
ChEMBL ID | 3286604 |
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 | 2:48:44 (hh:mm:ss) |
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