Molecule Type | heteromolecule |
Residue Name (RNME) | 7LNT |
Formula | C21H30N7O17P3 |
IUPAC InChI Key | XUCKNKKAKZVRRD-NNYOXOHSSA-N |
IUPAC InChI | InChI=1S/C21H32N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-46(33,34)35)14(30)11(42-21)6-40-48(37,38)44-47(36,45-48)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31,36-38,47H,2,5-6,22H2,(H2,23,32)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
IUPAC Name | |
Common Name | NADPH |
Canonical SMILES (Daylight) | O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C2=[N]=[CH]=[N]=C(N)C2=[N]=C1)COP1(O)(O)O[P@@](O)(O1)OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C=CCC(=C2)C(=O)N)O1 |
Number of atoms | 78 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 339116 |
ChemSpider ID | 5673 |
PDB hetId | NDP |
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 | 0:08:24 (hh:mm:ss) |
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