ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5930146

Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)C5CCCC5

Chemical ID:

5930146

Name [?]:

[2-(9-benzylamino-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] cyclopentanecarboxylate

SMILES [?]:

Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)C5CCCC5

InChi [?]:

InChI=1/C27H27N3O2/c1-19-10-9-17-30-25(19)29-24(26(30)28-18-20-11-3-2-4-12-20)22-15-7-8-16-23(22)32-27(31)21-13-5-6-14-21/h2-4,7-12,15-17,21,28H,5-6,13-14,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,30,31,21,22,4,3,14,18,29,32,20,23,5,12,2,13,28,19,24,9,7,10,26,11,8,6,27,25/E:(3,4)(5,6)(11,12)(13,14)/rA:32nCCCCCNCNCCNCCCCCCCCCCCCCOCOCCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2203
Area:	643.231
Solvation:	-2.86047
Coulombic:	-45.4102

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	425.522
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.06
LogP (Chemaxon):	6.16

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