Molecule Type | heteromolecule |
Residue Name (RNME) | H7GA |
Formula | C16H11NO4 |
IUPAC InChI Key | XHBZREOTULTNLQ-MFKMUULPSA-N |
IUPAC InChI | InChI=1S/C16H11NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,10,13,18H,6H2,(H,17,19)/t10-,13+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1NC2=Cc3c(C4=C5C(=C[C@@H]1[C@@H]24)OCO5)cc(cc3)O |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 213434 |
ChEMBL ID | 1684822 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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