Molecule Type | heteromolecule |
Residue Name (RNME) | TNS9 |
Formula | C15H15N3O2 |
IUPAC InChI Key | ODWPFJVMWCDAIW-MZGHLJKDSA-N |
IUPAC InChI | InChI=1S/C15H15N3O2/c1-2-7-17-12-13(15(20)14(12)19)18-9-11-5-3-10(8-16)4-6-11/h3-6,19-20H,2,7,9H2,1H3/b17-12-,18-13- |
IUPAC Name | |
Common Name | 4-({(Z)-[(4Z)-2,3-Dihydroxy-4-(propylimino)-2-cyclobuten-1-ylidene]aminomethyl)benzonitrile |
Canonical SMILES (Daylight) | CCC/N=C/1\C(=C(\C1=N/Cc1ccc(C#N)cc1)O)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304075 |
ChemSpider ID | 23117923 |
ChEMBL ID | 19937 |
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, 16:45:56 (hh:mm:ss) |
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