ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7710325

CCOc1ccccc1C2C(=C(Nc3n2nc(n3)c4ccc(cc4)OC)C)C(=O)Nc5cccnc5

Chemical ID:

7710325

Name [?]:

None

SMILES [?]:

CCOc1ccccc1C2C(=C(Nc3n2nc(n3)c4ccc(cc4)OC)C)C(=O)Nc5cccnc5

InChi [?]:

InChI=1/C27H26N6O3/c1-4-36-22-10-6-5-9-21(22)24-23(26(34)30-19-8-7-15-28-16-19)17(2)29-27-31-25(32-33(24)27)18-11-13-20(35-3)14-12-18/h5-16,24H,4H2,1-3H3,(H,30,34)(H,29,31,32)

InChi Info:

AuxInfo=1/1/N:1,27,26,2,7,6,33,32,8,5,20,24,21,23,34,36,12,19,31,22,9,4,11,10,17,28,14,35,13,30,18,16,15,29,25,3/E:(11,12)(13,14)/rA:36cCCOCCCCCCCCCNCNNCNCCCCCCOCCCONCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s12;s13;s10s14;s15;d16;d14s17;s17;s19;d20;s21;d22;d19s23;s22;s25;s12;s11;d28;s28;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₆O₃
All Atoms:	62
Heavy Atoms:	36
Chiral Atoms:	None

ZAP Information [?]

Total:	11.8976
Area:	705.674
Solvation:	-5.74427
Coulombic:	-65.5794

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.12
LogP (Chemaxon):	None

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