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Diffstat (limited to 'Docking/Ligands/DB14761.sdf')
| -rwxr-xr-x | Docking/Ligands/DB14761.sdf | 207 |
1 files changed, 207 insertions, 0 deletions
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0 + 20 37 2 0 0 0 0 + 22 38 1 0 0 0 0 + 38 39 1 0 0 0 0 + 39 40 1 0 0 0 0 + 38 41 1 0 0 0 0 + 41 42 1 0 0 0 0 +M END +> <DATABASE_ID> +DB14761 + +> <DATABASE_NAME> +drugbank + +> <SMILES> +CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1 + +> <INCHI_IDENTIFIER> +InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1 + +> <INCHI_KEY> +RWWYLEGWBNMMLJ-YSOARWBDSA-N + +> <FORMULA> +C27H35N6O8P + +> <MOLECULAR_WEIGHT> +602.585 + +> <EXACT_MASS> +602.225399109 + +> <JCHEM_ACCEPTOR_COUNT> +9 + +> <JCHEM_ATOM_COUNT> +77 + +> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> +-0.000589897388269339 + +> <JCHEM_AVERAGE_POLARIZABILITY> +59.71809275989246 + +> <JCHEM_BIOAVAILABILITY> +0 + +> <JCHEM_DONOR_COUNT> +4 + +> <JCHEM_FORMAL_CHARGE> +0 + +> <JCHEM_GHOSE_FILTER> +0 + +> <JCHEM_IUPAC> +2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate + +> <ALOGPS_LOGP> +2.20 + +> <JCHEM_LOGP> +2.007206492000001 + +> <ALOGPS_LOGS> +-3.25 + +> <JCHEM_MDDR_LIKE_RULE> +1 + +> <JCHEM_NEUTRAL_CHARGE> +0 + +> <JCHEM_NUMBER_OF_RINGS> +4 + +> <JCHEM_PHYSIOLOGICAL_CHARGE> +0 + +> <JCHEM_PKA> +12.140645473906023 + +> <JCHEM_PKA_STRONGEST_ACIDIC> +10.234209703292146 + +> <JCHEM_PKA_STRONGEST_BASIC> +0.6479240250511156 + +> <JCHEM_POLAR_SURFACE_AREA> +203.55 + +> <JCHEM_REFRACTIVITY> +161.80870000000002 + +> <JCHEM_ROTATABLE_BOND_COUNT> +14 + +> <JCHEM_RULE_OF_FIVE> +0 + +> <ALOGPS_SOLUBILITY> +3.39e-01 g/l + +> <JCHEM_TRADITIONAL_IUPAC> +1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate + +> <JCHEM_VEBER_RULE> +0 + +> <DRUGBANK_ID> +DB14761 + +> <DRUG_GROUPS> +investigational + +> <GENERIC_NAME> +Remdesivir + +> <SYNONYMS> +Remdesivir; Remdésivir; Remdesivirum + +$$$$ |