Molecule Type | heteromolecule |
Residue Name (RNME) | 39UW |
Formula | C12H17N5O |
IUPAC InChI Key | VXLUWRDZEXJXOB-PEHGTWAWSA-N |
IUPAC InChI | InChI=1S/C12H18N5O/c1-7-5-9-10(11(13)15-16(9)2)12(14-7)17-4-3-8(18)6-17/h5,8,10,18H,3-4,6H2,1-2H3,(H2,13,15)/t8-,10?/m0/s1 |
IUPAC Name | |
Common Name | (3S)-1-(3-Amino-1,6-dimethyl-1H-pyrazolo[4,3-c]pyridin-4-yl)-3-pyrrolidinol |
Canonical SMILES (Daylight) | C1[C@H](O)CN(C1)C1=[N]=C(C=C2[C@H]1C(=NN2C)N)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332790 |
ChemSpider ID | 26633790 |
ChEMBL ID | 1813784 |
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 | 1 day, 4:35:53 (hh:mm:ss) |
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