ChemDB: Chemical Search
Download
Chemical ID: 5869978
Chemical ID:
5869978
Name [?]:
7-[3-(4-chloropyrazol-1-yl)-2-methyl-propanoyl]amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES [?]:
Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)C(C)Cn4cc(cn4)Cl)SC2)C(=O)O
InChi [?]:
InChI=1/C18H19ClN6O4S3/c1-8(4-24-5-11(19)3-20-24)14(26)21-12-15(27)25-13(17(28)29)10(6-30-16(12)25)7-31-18-23-22-9(2)32-18/h3,5,8,12,16H,4,6-7H2,1-2H3,(H,21,26)(H,28,29)
InChi Info:
AuxInfo=1/1/N:20,1,25,21,23,29,8,19,2,9,24,13,10,17,14,12,30,5,27,26,16,3,4,22,11,18,15,31,32,28,7,6/E:(28,29)/rA:32cCCNNCSSCCCNCCCONCOCCCNCCCNClSCCOO/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;s19;s19;s21;s22;d23;s24;s22d25;s24;s12;s9s28;s10;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN6O4S3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.6019 |
Area: | 731.515 |
Solvation: | -5.68597 |
Coulombic: | -73.0107 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.032 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.66 |
LogP (Chemaxon): | 0.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|