Molecule Type | heteromolecule |
Residue Name (RNME) | 8RBF |
Formula | C14H18N2S |
IUPAC InChI Key | AESGCLUMDXCWSQ-ZDUSSCGKSA-N |
IUPAC InChI | InChI=1S/C14H18N2S/c17-14(15-11-8-9-11)16-13-7-3-5-10-4-1-2-6-12(10)13/h1-2,4,6,11,13H,3,5,7-9H2,(H2,15,16,17)/t13-/m0/s1 |
IUPAC Name | 1-cyclopropyl-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea |
Common Name | 1-Cyclopropyl-3-[(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]thiourea |
Canonical SMILES (Daylight) | C1C(C1)NC(=S)N[C@@H]1c2c(cccc2)CCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323337 |
ChemSpider ID | 1578641 |
ChEMBL ID | 1407241 |
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, 0:58:14 (hh:mm:ss) |
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