ISDA: 1c9e

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MP1

IUPAC Name: N-METHYLMESOPORPHYRIN CONTAINING COPPER

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=Cc2cc3ccc4cc5[n]6->[Cu@SP1]7(<-[n]2c1cc1ccc(cc6C=C5)[n-]->71)<-[nH]34

InChI: InChI=1S/C20H12N4.Cu/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-4;+3/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;

InChI Key: DCIBPWHOAZWBIO-QDJBTJTOSA-N

Physiochemical Descriptor:

Formula: C35 H39 Cu N4 O4

Molecular weight: 643.255

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 15

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+1/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;
InChIKey	InChI	1.06	CTVHSHALRXJQNK-ZHZUXMKXSA-M
SMILES_CANONICAL	CACTVS	3.385	CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N@]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC
SMILES	CACTVS	3.385	CCC1=C(C)C2=Cc3n(C)c(C=C4N=C(C=C5[N]([Cu])C(=CC1=N2)C(=C5CCC(O)=O)C)C(=C4C)CCC(O)=O)c(C)c3CC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC1=C(C2=CC3=C(C(=C4[N@]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C
SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(C2=CC3=C(C(=C4[N]3([Cu]56[N]2=C1C=C7N5C(=CC8=[N]6C(=C4)C(=C8CCC(=O)O)C)C(=C7C)CCC(=O)O)C)C)CC)C

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