Molecule Type | heteromolecule |
Residue Name (RNME) | U7S2 |
Formula | C160H98O16 |
IUPAC InChI Key | JGUMUABBOANQEJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C160H98O16/c1-2-5-99(6-3-1)131-68-69-132(162-131)102-12-14-103(15-13-102)135-72-73-136(164-135)106-20-22-107(23-21-106)139-76-77-140(166-139)110-28-30-111(31-29-110)143-80-81-144(168-143)114-36-38-115(39-37-114)147-84-85-148(170-147)118-44-46-119(47-45-118)151-88-89-152(172-151)122-52-54-123(55-53-122)155-92-93-156(174-155)126-60-62-127(63-61-126)159-96-97-160(176-159)129-66-64-128(65-67-129)158-95-94-157(175-158)125-58-56-124(57-59-125)154-91-90-153(173-154)121-50-48-120(49-51-121)150-87-86-149(171-150)117-42-40-116(41-43-117)146-83-82-145(169-146)113-34-32-112(33-35-113)142-79-78-141(167-142)109-26-24-108(25-27-109)138-75-74-137(165-138)105-18-16-104(17-19-105)134-71-70-133(163-134)101-10-8-100(9-11-101)130-7-4-98-161-130/h1-98H |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | c1coc(c2ccc(cc2)c2ccc(o2)c2ccc(cc2)c2ccc(o2)c2ccc(c3ccc(o3)c3ccc(cc3)c3ccc(o3)c3ccc(c4ccc(o4)c4ccc(cc4)c4ccc(o4)c4ccc(c5oc(cc5)c5ccc(c6oc(cc6)c6ccc(cc6)c6oc(cc6)c6ccc(c7oc(cc7)c7ccc(cc7)c7oc(cc7)c7ccc(c8oc(cc8)c8ccc(cc8)c8oc(cc8)c8ccc(c9oc(cc9)c9ccc(cc9)c9oc(cc9)c9ccccc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2)c1 |
Number of atoms | 274 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326315 |
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 | 10:51:01 (hh:mm:ss) |
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