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About This Database

Compounds of Kishida (Single Conformer)

Data description
Data name
Compounds of Kishida (Single Conformer)
DOI

Description of data contents
Compounds with single conoformer provided by Kishida Chemical Co.,Ltd. (2017). They are assembled on a file in Mol2 format. Not only "dissociated" compounds but "undissociated" compounds are contained. Comments in Mol2 format are extracted to another CSV file. They can be searched in simple search.
Data file
File name :
ligandbox_kishida_single.zip (CSV format)
File URL :
File size :
147MB
Simple search URL
https://togodb.biosciencedbc.jp/togodb/view/ligandbox_kishida_single#en
Data acquisition method

Provided by Kishida Chemical Co.,Ltd.

Data analysis method

-

Number of data entries

4,328,724 entries

Data detail
Data item Description
LIGANDBOX_ID

ID in LigandBox

SOURCE

Source of this compound

SOURCE_ID

ID in the source

MOLECULAR_FORMULA

Molecular formula

MOLECULAR_WEIGHT

Molecular weight

MOLECULAR_CHARGE

Molecular charge

NUM_OF_DONOR

Number of hydrogen bond donors

NUM_OF_ACCEPTOR

Number of hydrogen bond acceptors

NUM_OF_CHIRAL_ATOMS

Number of chiral atoms

(undissociated)MOLECULAR_FORMULA

Undissociated molecular formula

(undissociated)MOLECULAR_WEIGHT

Undissociated molecular weight

(undissociated)NUM_OF_DONOR

Undissociated number of hydrogen bond donors

(undissociated)NUM_OF_ACCEPTOR

Undissociated number of hydrogen bond acceptors

TPSA

Topological Polar Surface Area

HOMO

Highest Occupied Molecular Orbital energy

LUMO

Lowest Unoccupied Molecular Orbital energy

LOGP

Partition coefficient

LOGS

Solubility