| Package ID: 1651 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:07:44 |
| Modified at | 2016-09-03 23:07:44 |
Abstract | |
| The topology was generated using MOL2FF. | |
Chemical structure |
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General view |
Detailed view
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References |
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No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
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.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | IPA.itp | 262e12245916d7d47ad070ec5cfaee6eb53ece6c |
| Structure | IPA.pdb | 6df640c666b8e3d50e51be9c7e819d81e81cdc9c |
Compound details |
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| Ligand code | IOH |
| Molecule identifier | 8839058268A8187F |
| Displayed name | Propan-2-ol |
| Canonical IUPAC name | propan-2-ol |
| Formula | C3H8O |
| Molecular weight | 60.10 |
| Charge | 0 |
| Number of atoms | 12 |
| SMILES | C(O)(C)C |
| PubChem CID | 3776 |
| CAS RN | 67-63-0 |
| Other names | Propan-2-ol • 8013-70-5 • 67-63-0 • 5131-95-3 • Isopropyl alcohol (USP) • InChI=1/C3H8O/c1-3(2)4/h3-4H,1-2H • 40301_RIEDEL • 34959_RIEDEL • CHEBI:17824 • Isopropylalkohol • 1-Hydroxy-1-methylethyl • Ethyl, 1-hydroxy-1-methyl- • LS-1565 • 2-Propanol • C01845 • Isopropanol • 2-Propanol : Water 31:69 with 0.1% buffer • 2-Propanol solution • 92438_FLUKA • N-Term LC Solvent System B • 109827_ALDRICH • 34965_RIEDEL • 2-PROPANOL, ISOPROPANOL • IOH • 650447_ALDRICH • 437522_SIAL • I9782_SIGMA • 278475_ALDRICH • 33539_RIEDEL • 563935_ALDRICH • Alcool isopropylique • 673773_ALDRICH • 40279_RIEDEL • 190764_SIAL • Alcohol, rubbing • Alcool isopropilico • IPA • Iso-propylalkohol • Isopropenol • NSC135801 • WLN: QY1&1 • i-Propylalkohol • 40314_RIEDEL • 442369_SUPELCO • 24137_RIEDEL • ST5214369 • sec-propanol • Secondary alcohol • 34895_RIEDEL • I9516_SIGMA • Rubbing alcohol • 1-Methylethanol • 1-Methylethyl alcohol • 2-Hydroxypropane • 2-Propyl alcohol • 4-01-00-01461 (Beilstein Handbook Reference) • AI3-01636 • Alcojel • Alcolo • Alcool isopropilico [Italian] • Alcool isopropylique [French] • Alcosolve • Alcosolve 2 • Alkolave • Arquad DMCB • Avantin • 534021_ALDRICH • BRN 0635639 • CCRIS 2308 • Caswell No. 507 • Combi-schutz • Dimethylcarbinol • EINECS 200-661-7 • EPA Pesticide Chemical Code 047601 • FEMA No. 2929 • FEMA Number 2929 • HSDB 116 • Hartosol • Imsol A • Iso-propyl alcohol • Iso-propylalkohol [German] • Isohol • Isopropanol or isopropyl alcohol [UN1219] [Flammable liquid] • Isopropyl alcohol • Isopropyl alcohol (manufacture strong-acid process) • Isopropyl alcohol (manufacturing-strong acid process only) • Isopropyl alcohol (only persons who manufacture by the strong acid process are subject, supplier notification not required) • Isopropyl alcohol [USAN] • Isopropyl alcohol, rubbing • Lavacol • Lutosol • NSC 135801 • Petrohol • Propol • Spectrar • Sterisol hand disinfectant • Takineocol • UN1219 • Visco 1152 • i-Propanol [German] • i-Propyl alcohol • i-Propylalkohol [German] • n-Propan-2-ol • sec-Propyl alcohol • 59304_FLUKA • 439207_ALDRICH • 59309_FLUKA • 675431_ALDRICH • i-propanol • 40219_RIEDEL • 154970_SIAL • 34863_SIAL • Isopropryl alcohol • c0519 • W292907_ALDRICH • CHEBI:35681 • secondary alcohols • ZINC00901159 • 91237_FLUKA • AIDS-186244 • AIDS186244 • NCGC00090917-01 • Avantine • R-CHOH-Rprime • 40343_RIEDEL • I9030_SIGMA • 443425_SIAL • D00137 • Isopro • Isopro (TN) • Isopropanol (JP15) |
License |
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| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037
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