ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6770886

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3OC)sc1C(=O)Nc4ccc(cc4)Oc5ccccc5

Chemical ID:

6770886

Name [?]:

3-[(2-methoxyphenyl)carbamoylmethyl]-9-methyl-2-oxo-N-(4-phenoxyphenyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide

SMILES [?]:

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3OC)sc1C(=O)Nc4ccc(cc4)Oc5ccccc5

InChi [?]:

InChI=1/C29H24N4O5S/c1-18-25-28(30-17-33(29(25)36)16-24(34)32-22-10-6-7-11-23(22)37-2)39-26(18)27(35)31-19-12-14-21(15-13-19)38-20-8-4-3-5-9-20/h3-15,17H,16H2,1-2H3,(H,31,35)(H,32,34)

InChi Info:

AuxInfo=1/1/N:1,21,37,36,38,16,17,35,39,15,18,28,32,29,31,10,6,2,27,34,30,14,19,11,3,23,24,4,8,5,26,13,7,12,25,9,20,33,22/E:(4,5)(8,9)(12,13)(14,15)/rA:39nCCCCNCNCOCCONCCCCCCOCSCCONCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s4;d2s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₄N₄O₅S
All Atoms:	63
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4061
Area:	779.774
Solvation:	-6.08826
Coulombic:	-79.9088

Bond Count [?]

All:	43
Single:	28
Double:	15
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	540.591
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.03
LogP (Chemaxon):	4.49

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