ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5895663

c1ccc(cc1)CCNC(=O)c2cc(ccc2N3CCc4ccccc4C3)NC(=O)c5ccccc5Cl

Chemical ID:

5895663

Name [?]:

5-(2-chlorobenzoyl)amino-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-phenethyl-benzamide

SMILES [?]:

c1ccc(cc1)CCNC(=O)c2cc(ccc2N3CCc4ccccc4C3)NC(=O)c5ccccc5Cl

InChi [?]:

InChI=1/C31H28ClN3O2/c32-28-13-7-6-12-26(28)31(37)34-25-14-15-29(35-19-17-23-10-4-5-11-24(23)21-35)27(20-25)30(36)33-18-16-22-8-2-1-3-9-22/h1-15,20H,16-19,21H2,(H,33,36)(H,34,37)

InChi Info:

AuxInfo=1/1/N:1,2,6,23,24,33,34,3,5,22,25,32,35,15,16,7,20,8,19,13,27,4,21,26,14,31,12,36,17,10,29,37,9,28,18,11,30/E:(2,3)(8,9)/rA:37cCCCCCCCCNCOCCCCCCNCCCCCCCCCNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;s14;s28;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₂₈ClN₃O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	14.4617
Area:	773.67
Solvation:	-4.88001
Coulombic:	-51.7981

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	510.026
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.65
LogP (Chemaxon):	6.57

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