ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5997639

c1ccc(cc1)CN(CC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Cl)C(=O)C5CC5

Chemical ID:

5997639

Name [?]:

N-benzyl-N-[[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]cyclopropanecarboxamide

SMILES [?]:

c1ccc(cc1)CN(CC(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)Cl)C(=O)C5CC5

InChi [?]:

InChI=1/C26H27ClN4O3/c27-21-13-11-19(12-14-21)24-28-25(34-29-24)22-8-4-5-15-31(22)23(32)17-30(26(33)20-9-10-20)16-18-6-2-1-3-7-18/h1-3,6-7,11-14,20,22H,4-5,8-10,15-17H2

InChi Info:

AuxInfo=1/0/N:1,2,6,15,14,3,5,16,33,34,24,28,25,27,13,7,9,4,23,32,26,17,10,20,18,30,29,19,21,8,12,11,31,22/E:(2,3)(6,7)(9,10)(11,12)(13,14)/rA:34cCCCCCCCNCCONCCCCCCNCNOCCCCCCClCOCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s17;d18;s19;d20;s18s21;s20;s23;d24;s25;d26;d23s27;s26;s8;d30;s30;s32;s32s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇ClN₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8482
Area:	703.825
Solvation:	-4.74744
Coulombic:	-46.4817

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	478.97
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.52
LogP (Chemaxon):	4.3

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