ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6837311

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4cccc(c4)OC)C(=O)Nc5ccc[nH+]c5

Chemical ID:

6837311

Name [?]:

2-(3-methoxyphenyl)-4-methyl-N-(1H-pyridin-5-yl)-8-(2-thienyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(nc(n2)c3cccs3)N1)c4cccc(c4)OC)C(=O)Nc5ccc[nH+]c5

InChi [?]:

InChI=1/C23H20N6O2S/c1-14-19(22(30)26-16-7-4-10-24-13-16)20(15-6-3-8-17(12-15)31-2)29-23(25-14)27-21(28-29)18-9-5-11-32-18/h3-13,20H,1-2H3,(H,26,30)(H,25,27,28)/p+1

InChi Info:

AuxInfo=1/1/N:1,23,18,29,12,17,28,19,11,30,13,21,32,2,16,27,20,10,3,4,8,24,6,31,15,26,7,9,5,25,22,14/rA:32cCCCCNCNCNCCCCSNCCCCCCOCCONCCCCN+C/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;d10;s11;d12;s10s13;s2s6;s4;s16;d17;s18;d19;d16s20;s20;s22;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₆O₂S+
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.797
Area:	650.358
Solvation:	-38.056
Coulombic:	-43.1956

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	445.518
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.81
LogP (Chemaxon):	2.43

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