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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | 1SBD |
Formula | 14C32H14N8Cu |
IUPAC InChI Key | WCIOSEMYKNGWOZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/14C32H16N8.14Cu/c14*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;;;;;;;;;;;;;/h14*1-16H;;;;;;;;;;;;;;/q14*-2;14*+2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34.c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Cu@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34 |
Number of atoms | 770 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 342884 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.