Package name: Pentan-1-ol
Package ID: 2170 |
Force-field: OPLS-AA | Code: Gromacs |
Created by |
Bogdan Iorga (biorga)
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Created at | 2016-09-03 23:08:57 |
Modified at | 2016-09-03 23:08:57 |
Abstract
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The topology was generated using MOL2FF. |
Chemical structure
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General view
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Detailed view
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References
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No citations associated with these parameters. |
Reference validation values
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
Files and history
All deposited versions are available and can be downloaded individually.
Higher version numbers are more recent.
Files that changed between versions can be identified by differing
SHA1 hash checksums.
Version 1 created at 2016-09-03
Score 1/5
"These parameters are not validated yet"
Computed validation values
grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:08:57 |
Modified at 2016-10-29 12:09:10 |
[download zip]
Type |
Description |
Hash (SHA1) |
Topology |
PE9.itp
|
b904e7b445384a88cec1913ea9054502490f0eac |
Structure |
PE9.pdb
|
33ed3f2a9e10916fdf448a3d577ca7544bfbe673 |
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Ligand code |
PE9
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Molecule identifier | BAFBCC3C5490D2F2 |
Displayed name | Pentan-1-ol |
Canonical IUPAC name | pentan-1-ol |
Formula | C5H12O |
Molecular weight | 88.15 |
Charge | 0 |
Number of atoms | 18 |
SMILES | C(O)CCCC |
PubChem CID | 6276
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CAS RN | 71-41-0
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Other names | Pentan-1-ol • 71-41-0 • WLN: Q5 • n-Amyl alcohol • n-Amylalkohol • n-Butylcarbinol • n-Pentan-1-ol • n-Pentanol • n-Pentyl alcohol • InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H • 138975_SIAL • 398268_SIAL • 76929_FLUKA • PE9 • NCGC00091726-01 • 77597_FLUKA • 4-01-00-01640 (Beilstein Handbook Reference) • AI3-01293 • Alcool amylique [French] • Amyl alcohol (natural) • Amyl alcohol, normal • BRN 1730975 • Butyl carbinol • Butylcarbinol • EINECS 200-752-1 • FEMA No. 2056 • FEMA Number 2056 • HSDB 111 • NSC 5707 • Pentanol (VAN) • Pentanols [UN1105] [Flammable liquid] • Petan-1-ol • Primary amyl alcohol • UN1105 • n-Amylalkohol [Czech] • ZINC01687154 • C5 alcohol • W205605_ALDRICH • 1-Pentanol • 1-Pentyl alcohol • Alcool amylique • Amyl alcohol • Amyl alcohol, n- • Amylol • NSC5707 • Pentanol • Pentanol-1 • Pentasol • Pentyl alcohol |