ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6890280

Cc1ccc(c(c1)C)NC(=O)c2c(c3c(s2)ncn(c3=O)CC(=O)Nc4cc(ccc4OC)OC)C

Chemical ID:

6890280

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)C)NC(=O)c2c(c3c(s2)ncn(c3=O)CC(=O)Nc4cc(ccc4OC)OC)C

InChi [?]:

InChI=1/C26H26N4O5S/c1-14-6-8-18(15(2)10-14)29-24(32)23-16(3)22-25(36-23)27-13-30(26(22)33)12-21(31)28-19-11-17(34-4)7-9-20(19)35-5/h6-11,13H,12H2,1-5H3,(H,28,31)(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,8,36,35,33,3,29,4,30,7,27,22,18,2,6,13,28,5,26,31,23,14,12,10,15,20,17,25,9,19,24,11,21,34,32,16/rA:36nCCCCCCCCNCOCCCCSNCNCOCCONCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;d12;s13;d14;s12s15;s15;d17;s18;s14s19;d20;s19;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s31;s32;s28;s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₅S
All Atoms:	62
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7496
Area:	742.696
Solvation:	-6.81782
Coulombic:	-77.0807

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	506.575
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.12
LogP (Chemaxon):	3.09

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