Molecule Type | heteromolecule |
Residue Name (RNME) | NLFX |
Formula | C17H13NO4 |
IUPAC InChI Key | CJHKHMLTUPIPBR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H13NO4/c19-15(20)9-10-18-16(21)13-7-3-1-5-11(13)12-6-2-4-8-14(12)17(18)22/h1-8H,9-10H2,(H,19,20) |
IUPAC Name | 3-(5,7-dioxobenzo[d][2]benzazepin-6-yl)propanoic acid |
Common Name | 3-(5,7-Dioxo-5,7-dihydro-6H-dibenzo[c,e]azepin-6-yl)propanoicacid |
Canonical SMILES (Daylight) | OC(=O)CCn1c(=O)c2c(cccc2)c2c(c1=O)cccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304020 |
ChemSpider ID | 573704 |
ChEMBL ID | 275820 |
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, 19:53:18 (hh:mm:ss) |
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