ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7222177

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4c(cnn4C)Cl)SC2)C(=O)[O-]

Chemical ID:

7222177

Name [?]:

7-(4-chloro-2-methyl-pyrazol-3-yl)carbonylamino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

SMILES [?]:

Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)c4c(cnn4C)Cl)SC2)C(=O)[O-]

InChi [?]:

InChI=1/C16H15ClN6O4S3/c1-6-20-21-16(30-6)29-5-7-4-28-14-9(13(25)23(14)10(7)15(26)27)19-12(24)11-8(17)3-18-22(11)2/h3,9,14H,4-5H2,1-2H3,(H,19,24)(H,26,27)/p-1

InChi Info:

AuxInfo=1/1/N:1,24,21,27,8,2,9,20,13,10,19,17,14,12,28,5,25,22,16,3,4,23,11,18,15,29,30,26,7,6/E:(26,27)/rA:30cCCNNCSSCCCNCCCONCOCCCNNCClSCCOO-/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;d9;s10;s11;s12;s11s13;d14;s13;s16;d17;s17;d19;s20;d21;s19s22;s23;s20;s12;s9s26;s10;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄ClN₆O₄S_3-
All Atoms:	44
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	-29.7969
Area:	677.129
Solvation:	-46.7252
Coulombic:	-47.2099

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	485.971
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	0.97
LogP (Chemaxon):	-0.48

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