ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5930169

c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)CCC5CCCC5

Chemical ID:

5930169

Name [?]:

[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-cyclopentylpropanoate

SMILES [?]:

c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)CCC5CCCC5

InChi [?]:

InChI=1/C27H33N3O2/c31-25(18-13-20-8-4-5-9-20)32-23-16-14-21(15-17-23)26-27(28-22-10-2-1-3-11-22)30-19-7-6-12-24(30)29-26/h6-7,12,14-17,19-20,22,28H,1-5,8-11,13,18H2

InChi Info:

AuxInfo=1/0/N:14,13,15,30,31,1,2,29,32,12,16,6,27,18,22,19,21,26,3,28,17,11,20,5,24,8,9,10,7,4,25,23/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/rA:32nCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s14;s11s15;s8;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;s27;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3902
Area:	680.907
Solvation:	-2.63251
Coulombic:	-44.3655

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.57
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.39
LogP (Chemaxon):	6.06

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