Molecule Type | heteromolecule |
Residue Name (RNME) | NQWE |
Formula | C32H23N12Zn |
IUPAC InChI Key | TVAQZBUUOZCKSI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C32H27N12.Zn/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29;/h1-5,8-9,12H,6-7,10-11,34H2,33,35-36H3;/q-2;+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]C1=CCC2=C(C1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@]7([N]=1C2=[N]=[C]1=c2cc([NH3])ccc2=[C](=[N]=C6C2=C5CC=C(C2)N)N71)n34)[NH3] |
Number of atoms | 68 |
Net Charge | 3 |
Forcefield | multiple |
Molecule ID | 569402 |
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 | 0:04:22 (hh:mm:ss) |
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