Venkatesan Thimmakondu

Unable to generate name using lambda convension

5

I am having trouble in generating names when the metal atom is in unphysical valency state. For these two compounds (please see the attachment), if you could generate names, it...

Is ccCA-PS3 composite method available in PSI4?

1

I am just wondering whether this composite ab initio method is available in PSI4? If I give energy('ccCA-PS3') for a molecule then from the output error message I recognize that...

Trouble in generating the names of alkatriene

1

Hi, I am trying to generate the structure of octa-1,3E,5E-triene using OPSIN. However, unless, I give the stereo-chemistry first like (3E,5E)-octa-1,3,5-triene I am unable to get the structure. Although technically...

Drawing a carbene with a lone pair of electrons instead of putting 2.

4

Hi, I am interested to draw the following carbene with a lone pair of electrons on atom 3. Is that possible in SMILES? Any help is appreciated. 

Unable to generate the structure for cycloprop-1-en-3-ylidene-1-nitrile

5

While OPSIN generates the structure if I type the name like cycloprop-1-en-1-nitrile (or simply cyclopropen-1-nitrile) , it complains that nitrile is uninterpretable as soon as a carbene comes into the...

Is it possible to fix the absolute configuration for 1,7,7-trimethylbicyclo[3.2.0]heptane?

2

Just wondering whether I should always check the stereochemistry carefully by myself whenever I enter a name in OPSIN?