| Molecule Type | heteromolecule |
| Residue Name (RNME) | RMD7 |
| Formula | C144H96 |
| IUPAC InChI Key | USKPHLHQRILHPP-UYGYWXFMSA-N |
| IUPAC InChI | InChI=1S/C144H96/c1-2-98-4-3-97(1)99-5-7-101(8-6-99)103-13-15-105(16-14-103)107-21-23-109(24-22-107)111-29-31-113(32-30-111)115-37-39-117(40-38-115)119-45-47-121(48-46-119)123-53-55-125(56-54-123)127-61-63-129(64-62-127)131-69-71-133(72-70-131)135-77-79-137(80-78-135)139-85-87-141(88-86-139)143-93-95-144(96-94-143)142-91-89-140(90-92-142)138-83-81-136(82-84-138)134-75-73-132(74-76-134)130-67-65-128(66-68-130)126-59-57-124(58-60-126)122-51-49-120(50-52-122)118-43-41-116(42-44-118)114-35-33-112(34-36-114)110-27-25-108(26-28-110)106-19-17-104(18-20-106)102-11-9-100(98)10-12-102/h1-96H/b99-97-,100-98-,103-101-,104-102-,107-105-,108-106-,111-109-,112-110-,115-113-,116-114-,119-117-,120-118-,123-121-,124-122-,127-125-,128-126-,131-129-,132-130-,135-133-,136-134-,139-137-,140-138-,143-141-,144-142- |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(c3ccc(c4ccc(c5ccc(c6ccc(c7ccc(c8ccc(c9ccc(c%10ccc(c%11ccc(c%12ccc(c%13ccc2cc%13)cc%12)cc%11)cc%10)cc9)cc8)cc7)cc6)cc5)cc4)cc3)cc1 |
| Number of atoms | 240 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1824525 |
| 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 | 0:24:04 (hh:mm:ss) |
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