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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 | 0:00:01 (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | E2W0 |
Formula | 7C9H22N3SC9H21N3SAu |
IUPAC InChI Key | KJXXUUSISFWXRS-UHFFFAOYSA-G |
IUPAC InChI | InChI=1S/13C9H22N3S.5C9H21N3S.25Au/c18*10-9(11)12-7-5-3-1-2-4-6-8-13;;;;;;;;;;;;;;;;;;;;;;;;;/h13*12-13H,1-8,10-11H2;5*12H,1-8,10-11H2;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;7*+1/p-7 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [Au]/[Au]=[S@](\[Au@@]12[Au]345([Au]671([S@]([Au][Au](SCCCCCCCCNC(=[NH2])N)[Au])CCCCCCCCNC(=[NH2])N)[Au]189%10[Au]%112([Au]24([Au]451([Au]9%112([Au]1([Au@]68SCCCCCCCCNC(=[NH2])N)([Au]7([Au]%10SCCCCCCCCNC(=[NH2])N)(SCCCCCCCCNC(=[NH2])N)[Au][Au][S@@]4CCCCCCCCNC(=[NH2])N)[Au]([S@@]1CCCCCCCCNC(=[NH2])N)[Au])SCCCCCCCCNC(=[NH2])N)[Au][Au]3)[S@@](CCCCCCCCNC(=[NH2])N)[Au][Au])SCCCCCCCCNC(=[NH2])N)SCCCCCCCCNC(=[NH2])N)/CCCCCCCCNC(=[NH2])N.SCCCCCCCCNC(=[NH2])N.SCCCCCCCCNC(=[NH2])N.SCCCCCCCCNC(=[NH2])N.SCCCCCCCCNC(=[NH2])N.SCCCCCCCCNC(=[NH2])N.SCCCCCCCCNC(=[NH2])N |
Number of atoms | 637 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 867141 |
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.