ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7377121

CCc1cc2c(s1)nc(n(c2=O)CCC(C)C)SCc3nnc(o3)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

7377121

Name [?]:

8-ethyl-3-isopentyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one

SMILES [?]:

CCc1cc2c(s1)nc(n(c2=O)CCC(C)C)SCc3nnc(o3)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H23N5O4S2/c1-4-16-11-17-20(33-16)23-22(26(21(17)28)10-9-13(2)3)32-12-18-24-25-19(31-18)14-5-7-15(8-6-14)27(29)30/h5-8,11,13H,4,9-10,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,16,17,2,26,30,27,29,14,13,4,19,15,25,28,3,5,20,23,6,11,9,8,21,22,10,31,12,32,33,24,18,7/E:(2,3)(5,6)(7,8)(29,30)/CRV:27.5/rA:33nCCCCCCSNCNCOCCCCCSCCNNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;s14;s15;s15;s9;s18;s19;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₅O₄S₂
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.748
Area:	741.377
Solvation:	-7.78639
Coulombic:	-50.3201

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.581
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.0
LogP (Chemaxon):	5.06

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