ChemDB: Chemical Search
Download
Chemical ID: 4500518
Chemical ID:
4500518
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)SCC(=O)Nc5ccc(cc5)OC)N6CCOCC6)CO1)C
InChi [?]:
InChI=1/C27H29N5O4S2/c1-27(2)12-18-19(13-36-27)24(32-8-10-35-11-9-32)31-25-21(18)22-23(38-25)26(29-15-28-22)37-14-20(33)30-16-4-6-17(34-3)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,38,29,23,27,24,26,31,35,32,34,3,36,18,15,22,25,4,5,19,9,10,11,6,8,13,2,16,14,21,7,30,20,28,33,37,17,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:38nCCCCCCNCCCCSCNCNSCCONCCCCCCOCNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s6;s30;s31;s32;s33;s30s34;s5;s2s36;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29N5O4S2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1651 |
Area: | 769.236 |
Solvation: | -7.06584 |
Coulombic: | -66.1116 |
Bond Count [?]
All: | 43 |
Single: | 33 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 551.682 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.95 |
LogP (Chemaxon): | 4.55 |
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 |
---|