3DMET: B04412

Universal description
 
Entry B04412
Name Tyrocidine
Formula C66H87N13O13
Weight 1269.6546
Canonical SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](Cc6ccccc6)NC1=O)C(C)C
InChI 1/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1
CASRN® 8011-61-8
 

2D and 3D structures/descriptors
 
2D Structure of KEGG

Link to COMPOUND:C12041.
3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge 0
Weight 1270.499973
LogP(o/w) 1.539
SlogP -0.38762
LogS -11.7748
SMR 33.91813
TPSA (A2) 414.64
Number of rings 6
Number of atoms 179
   Chiral atoms 10
   H-bond acceptor 14
   H-bond donor 13
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 24
    Heavy atoms 92
Number of bonds 184
   Single bonds 148
   Rotatable single bonds 19
   Double bonds 12
   Triple bonds 0
   Aromatic bonds 24
Volume (A3) 1225.5
ASA (A2) 1596.108597
VSA (A2) 1354.653202
Density 1.036719686
Diameter 24
Dipole (debye) 0.5347221888
Globularity 0.2142293064
Potential energy (kcal/mol) 206.2284071
   angle bend energy 39.21494053
   electrostatic energy -38.85163274
   non-bond energy 100.1515254
   out-of-plane energy 0.93165206
   solvation energy 88.80167131
   bond stretch-bend energy 1.288086864
   torsion energy 42.90132053
   Van del Waals energy 139.0031582

Three-dimensionalizing operation
converted by CORINA
confirmed by InChI
judged as Completely same chiraliry