Molecule Type | heteromolecule |
Residue Name (RNME) | VBDT |
Formula | C16H12N2O4S |
IUPAC InChI Key | IOTMGRFPHYQTAO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12N2O4S/c17-23(21,22)8-4-5-14-12(6-8)13-7-11-9(15(13)18-14)2-1-3-10(11)16(19)20/h1-6,18H,7H2,(H,19,20)(H2,17,21,22) |
IUPAC Name | 8-sulfamoyl-5,10-dihydroindeno[1,2-b]indole-1-carboxylic acid |
Common Name | |
Canonical SMILES (Daylight) | NS(=O)(=O)c1ccc2c(c1)c1c([nH]2)c2c(C1)c(C(=O)O)ccc2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 306534 |
ChEMBL ID | 439938 |
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 | 2 days, 0:10:08 (hh:mm:ss) |
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