Package name: Propan-1-ol
Package ID: 2240 |
Force-field: OPLS-AA | Code: Gromacs |
Created by |
Bogdan Iorga (biorga)
|
Created at | 2016-09-03 23:09:07 |
Modified at | 2016-09-03 23:09:07 |
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 23:09:07 |
Modified at 2016-10-29 12:09:10 |
[download zip]
Type |
Description |
Hash (SHA1) |
Topology |
POL.itp
|
7411dfb70d6b6b782444b3f5fe7f36744e4c4b37 |
Structure |
POL.pdb
|
ce979095024712621ee588eccccdb79a76353430 |
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Ligand code |
POL
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Molecule identifier | 37A5CAD5481B3C4F |
Displayed name | Propan-1-ol |
Canonical IUPAC name | propan-1-ol |
Formula | C3H8O |
Molecular weight | 60.10 |
Charge | 0 |
Number of atoms | 12 |
SMILES | C(O)CC |
PubChem CID | 1031
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CAS RN | 71-23-8
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Other names | Propan-1-ol • 71-23-8 • 62309-51-7 • 4-01-00-01413 (Beilstein Handbook Reference) • AI3-16115 • Albacol • Alcohol, propyl • Alcool propilico [Italian] • Alcool propylique [French] • BRN 1098242 • CCRIS 3202 • Caswell No. 709A • EINECS 200-746-9 • EPA Pesticide Chemical Code 047502 • Ethyl carbinol • FEMA No. 2928 • FEMA Number 2928 • HSDB 115 • 1-Propyl alcohol • Alcool propilico • Alcool propylique • NSC30300 • Propanol-1 • Propanole • Propanolen • Propanoli • Propylic alcohol • Propylowy alkohol • WLN: Q3 • n-Propan-1-ol • n-Propyl alkohol • Propanol, 1- • 256404_ALDRICH • n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid] • W292826_ALDRICH • 33538_RIEDEL • NSC 30300 • C05979 • Propyl alcohol • UN 1274 • n-Propyl alcohol • UN1274 • 96566_FLUKA • n-Propyl alkohol [German] • 82090_FLUKA • Propanol [indefinite substitution] • 279544_ALDRICH • ST5214495 • 442277_SUPELCO • 402893_SIAL • 24135_RIEDEL • 34871_SIAL • 1-hydroxypropane • 1-propanol • PROPANOL • ethylcarbinol • n-propanol • optal • osmosol extra • propane-1-ol • propylalcohol • InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H • Propylowy alkohol [Polish] • Propanole [German] • Propanolen [Dutch] • 1-PROPONOL • POL • W292818_ALDRICH • Propanoli [Italian] • 496197_ALDRICH • Propyl alcohol (natural) • n-Propylalkohol • CHEBI:28831 • Propyl alcohol, normal |