Structural Complex
Chemical ID: CL7
IUPAC Name: CHLOROPHYLL D
Formal Charge: -2
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C/C2=C3\CC/C4=C/c5ccc6[n-]5->[Mg@+2]5(<-[N-]43)<-[n-]3c(cc1c32)/C=c1/cc/c([n-]->51)=C/6
InChI: InChI=1S/C22H15N4O.Mg/c27-21-11-18-20-6-5-16(25-20)8-14-2-1-12(23-14)7-13-3-4-15(24-13)9-17-10-19(21)22(18)26-17;/h1-4,7-10H,5-6,11H2,(H-,25,26,27);/q-3;+2/p-1/b13-7-,15-9-,16-8-;
InChI Key: HNDPYSOZJUUQJI-YETSGPANSA-M
Physiochemical Descriptor:
Formula: C54 H70 Mg N4 O6
Molecular weight: 895.462
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 31
Heavy Atoms: 65
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C54H72N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H2-2,55,56,57,58,59,61);/q-2;+4/p-2/b33-24+,43-26-;/t31-,32-,35+,39+,50-;/m1./s1
InChIKey InChI 1.03 FBCRYORFRGRJBC-ACDPFEIMSA-L
SMILES_CANONICAL CACTVS 3.385 CCC1=C(C)C2=Cc3n4c(C=C5[C@@H](C)[C@H](CCC(=O)OC\C=C(C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=C7[C@@H](C(=O)OC)C(=O)c8c(C)c9C=C1[N@@]2[Mg]4([N@@]56)n9c78)c(C)c3C=O
SMILES CACTVS 3.385 CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=C7[CH](C(=O)OC)C(=O)c8c(C)c9C=C1[N]2[Mg]4([N]56)n9c78)c(C)c3C=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.5 CCC1=C(C2=Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c(c7C)C(=O)[C@@H](C8=C9N6C(=C4)[C@H]([C@@H]9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=O)OC)C)C=O)C
SMILES OpenEye OEToolkits 1.7.5 CCC1=C(C2=Cc3c(c(c4n3[Mg]56N2C1=Cc7n5c8c(c7C)C(=O)C(C8=C9N6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C)C=O)C
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