Molecule Type | heteromolecule |
Residue Name (RNME) | 71V9 |
Formula | C24H23N5O6 |
IUPAC InChI Key | XKYVFTJHUIGLDI-IBGZPJMESA-N |
IUPAC InChI | InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19,27H,9-11,13,25H2,(H,26,32)(H,30,31)(H,34,35)/t19-/m0/s1 |
IUPAC Name | (2S)-2-[[4-[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid |
Common Name | |
Canonical SMILES (Daylight) | C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1ccc2c(c1)[C](=O)=[N]=C(N2)N |
Number of atoms | 58 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 32708 |
PDB hetId | CB3 |
Visibility | Public |
Molecule Tags | alkyne |
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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 | 0:12:18 (hh:mm:ss) |
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