ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7214434

Cc1c(cnn1C(C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-])Cl

Chemical ID:

7214434

Name [?]:

8-[2-(4-chloro-5-methyl-pyrazol-1-yl)propanoylamino]-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylate

SMILES [?]:

Cc1c(cnn1C(C)C(=O)NC2C3N(C2=O)C(=C(CS3)CSc4nnc(s4)C)C(=O)[O-])Cl

InChi [?]:

InChI=1/C18H19ClN6O4S3/c1-7-11(19)4-20-25(7)8(2)14(26)21-12-15(27)24-13(17(28)29)10(5-30-16(12)24)6-31-18-23-22-9(3)32-18/h4,8,12,16H,5-6H2,1-3H3,(H,21,26)(H,28,29)/p-1

InChi Info:

AuxInfo=1/1/N:1,8,28,4,19,21,2,7,26,18,3,12,17,9,15,13,29,23,32,5,11,25,24,14,6,10,16,30,31,20,22,27/E:(28,29)/rA:32cCCCCNNCCCONCCNCOCCCSCSCNNCSCCOO-Cl/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s12s14;d15;s14;d17;s18;s13s19;s18;s21;s22;d23;s24;d25;s23s26;s26;s17;d29;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈ClN₆O₄S_3-
All Atoms:	50
Heavy Atoms:	32
Chiral Atoms:	3

ZAP Information [?]

Total:	-30.1185
Area:	732.471
Solvation:	-48.4303
Coulombic:	-45.0987

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	514.024
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.49
LogP (Chemaxon):	0.15

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