ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7217651

CCOc1cc(cc(c1OCC#N)Cl)C2c3c(=O)[nH]c(=O)n(c3OC(=C2C#N)N)c4ccccc4

Chemical ID:

7217651

Name [?]:

8-amino-10-[3-chloro-4-(cyanomethoxy)-5-ethoxy-phenyl]-2,4-dioxo-5-phenyl-7-oxa-3,5-diazabicyclo[4.4.0]deca-8,11-diene-9-carbonitrile

SMILES [?]:

CCOc1cc(cc(c1OCC#N)Cl)C2c3c(=O)[nH]c(=O)n(c3OC(=C2C#N)N)c4ccccc4

InChi [?]:

InChI=1/C24H18ClN5O5/c1-2-33-17-11-13(10-16(25)20(17)34-9-8-26)18-15(12-27)21(28)35-23-19(18)22(31)29-24(32)30(23)14-6-4-3-5-7-14/h3-7,10-11,18H,2,9,28H2,1H3,(H,29,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,33,32,34,31,35,12,11,7,5,27,6,30,26,8,4,15,16,9,25,17,23,20,14,13,28,29,19,22,18,21,3,10,24/E:(4,5)(6,7)/rA:35cCCOCCCCCCOCCNClCCCONCONCOCCCNNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s8;s6;s15;s16;d17;s17;s19;d20;s20;d16s22;s23;s24;s15d25;s26;t27;s25;s22;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈ClN₅O₅
All Atoms:	53
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.274
Area:	700.529
Solvation:	-7.2392
Coulombic:	-82.3656

Bond Count [?]

All:	38
Single:	26
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	491.883
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.61
LogP (Chemaxon):	2.38

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