CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193806_p7 (2536355)

Formula C₂₁H₃₁N₈O₂S

MW 459.59

InChIKey VMIBPDLWNVDJIU-JGNBMBIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.4277

PSA 117.86

MR 134.648

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.56706

PM7_Total_Energy_ev -5247.27848

PM7_Electronic_Energy_ev -51111.85398

PM7_Dipole_Debye 16.0741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.782

PM7_LUMO_Energy_ev -3.865

PM7_COSMO_Area_square_ang 437.62

PM7_COSMO_Volue_cubic_ang 548.68

PM7_Electron_Affinity_ev 3.865

PM7_Ionization_Energy_ev 10.782

PM7_Energy_Gap_ev 6.917

PM7_Global_Hardness_ev 3.4585

PM7_Global_Softness_ev 0.28914269191846176

PM7_Chemical_Potential_ev -7.3235

PM7_Electronigativity_ev 7.3235

PM7_Back_Donation_Energy_ev -0.864625

PM7_Electrophilicity_ev 7.753889294491832

OPENEYE_Name ~{N}6-isobutyl-9-methyl-~{N}2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]purine-2,6-diamine

SMILES c1cc(cc(c1)S(=O)(=O)N2CC[NH+](CC2)C)Nc3nc4c(c(n3)NCC(C)C)ncn4C

Canonical_SMILES CC(CNc1nc(Nc2cccc(c2)S(=O)(=O)N2CC[NH+](CC2)C)nc2c1ncn2C)C

InChI 1/C21H30N8O2S/c1-15(2)13-22-19-18-20(28(4)14-23-18)26-21(25-19)24-16-6-5-7-17(12-16)32(30,31)29-10-8-27(3)9-11-29/h5-7,12,14-15H,8-11,13H2,1-4H3,(H2,22,24,25,26)/p+1/fC21H31N8O2S/h22,24,27H/q+1

InChI_3D 1S/C21H30N8O2S/c1-15(2)13-22-19-18-20(28(4)14-23-18)26-21(25-19)24-16-6-5-7-17(12-16)32(30,31)29-10-8-27(3)9-11-29/h5-7,12,14-15H,8-11,13H2,1-4H3,(H2,22,24,25,26)/p+1

AuxInfo 1/1/N:16,17,19,18,1,2,3,12,13,14,15,4,20,5,21,7,8,6,10,9,11,29,22,28,24,23,26,25,27,30,31,32/E:(1,2)(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;;;;;;s16s17s20;d5s6;s9d11;d10s11;s5s9s18;s12s13s19;s14s15;s7s11;s10s20;;;s8s27d30d31;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s28;s29;s26;/rC:-3.4675,-.0135,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.344,-1.5212,0;.868,-1.515,0;;-.868,-1.5137,0;-6.9439,-4.0236,0;-7.8112,-2.5212,0;-6.0734,-3.5211,0;-6.9407,-2.0187,0;2.2321,1.134,0;2.5981,2.5,0;2.1348,-2.7774,0;-8.4125,-5.1717,0;.866,1.5,0;1.7321,2,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-7.817,-3.5261,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;0,1,0;-4.7101,-2.8872,0;-5.71,-1.1551,0;-5.2101,-2.0212,0;-3.4667,.4865,0;-2.1699,-.2661,0;-4.7703,-.2648,0;-3.4692,-2.5187,0;2.9178,-1.0115,0;-6.6217,-4.406,0;-7.2638,-4.4079,0;-8.3039,-2.6061,0;-7.9813,-2.051,0;-5.5811,-3.4334,0;-5.902,-3.9908,0;-7.2617,-1.6354,0;-6.6186,-1.6363,0;1.799,.884,0;2.6651,1.384,0;2.4821,.701,0;2.8481,2.067,0;2.3481,2.933,0;3.0311,2.75,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-7.9423,-5.3419,0;-8.8827,-5.0016,0;-8.5826,-5.6419,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;-1.7326,-2.5149,0;-.433,1.25,0;-8.3093,-3.4383,0;

Duplicates CHEMBL5193806_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p7.sdf

Formula	C₂₁H₃₁N₈O₂S
MW	459.59
InChIKey	VMIBPDLWNVDJIU-JGNBMBIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.4277
PSA	117.86
MR	134.648
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.56706
PM7_Total_Energy_ev	-5247.27848
PM7_Electronic_Energy_ev	-51111.85398
PM7_Dipole_Debye	16.0741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.782
PM7_LUMO_Energy_ev	-3.865
PM7_COSMO_Area_square_ang	437.62
PM7_COSMO_Volue_cubic_ang	548.68
PM7_Electron_Affinity_ev	3.865
PM7_Ionization_Energy_ev	10.782
PM7_Energy_Gap_ev	6.917
PM7_Global_Hardness_ev	3.4585
PM7_Global_Softness_ev	0.28914269191846176
PM7_Chemical_Potential_ev	-7.3235
PM7_Electronigativity_ev	7.3235
PM7_Back_Donation_Energy_ev	-0.864625
PM7_Electrophilicity_ev	7.753889294491832
OPENEYE_Name	~{N}6-isobutyl-9-methyl-~{N}2-[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]purine-2,6-diamine
SMILES	c1cc(cc(c1)S(=O)(=O)N2CC[NH+](CC2)C)Nc3nc4c(c(n3)NCC(C)C)ncn4C
Canonical_SMILES	CC(CNc1nc(Nc2cccc(c2)S(=O)(=O)N2CC[NH+](CC2)C)nc2c1ncn2C)C
InChI	1/C21H30N8O2S/c1-15(2)13-22-19-18-20(28(4)14-23-18)26-21(25-19)24-16-6-5-7-17(12-16)32(30,31)29-10-8-27(3)9-11-29/h5-7,12,14-15H,8-11,13H2,1-4H3,(H2,22,24,25,26)/p+1/fC21H31N8O2S/h22,24,27H/q+1
InChI_3D	1S/C21H30N8O2S/c1-15(2)13-22-19-18-20(28(4)14-23-18)26-21(25-19)24-16-6-5-7-17(12-16)32(30,31)29-10-8-27(3)9-11-29/h5-7,12,14-15H,8-11,13H2,1-4H3,(H2,22,24,25,26)/p+1
AuxInfo	1/1/N:16,17,19,18,1,2,3,12,13,14,15,4,20,5,21,7,8,6,10,9,11,29,22,28,24,23,26,25,27,30,31,32/E:(1,2)(8,9)(10,11)(30,31)/F:m/E:m/CRV:32.6/rA:63nCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;;s12;s13;;;;;;s16s17s20;d5s6;s9d11;d10s11;s5s9s18;s12s13s19;s14s15;s7s11;s10s20;;;s8s27d30d31;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s28;s29;s26;/rC:-3.4675,-.0135,0;-2.6029,-.5161,0;-4.338,-.5161,0;-3.4706,-2.0187,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.344,-1.5212,0;.868,-1.515,0;;-.868,-1.5137,0;-6.9439,-4.0236,0;-7.8112,-2.5212,0;-6.0734,-3.5211,0;-6.9407,-2.0187,0;2.2321,1.134,0;2.5981,2.5,0;2.1348,-2.7774,0;-8.4125,-5.1717,0;.866,1.5,0;1.7321,2,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-7.817,-3.5261,0;-6.0761,-2.5211,0;-1.7333,-2.0149,0;0,1,0;-4.7101,-2.8872,0;-5.71,-1.1551,0;-5.2101,-2.0212,0;-3.4667,.4865,0;-2.1699,-.2661,0;-4.7703,-.2648,0;-3.4692,-2.5187,0;2.9178,-1.0115,0;-6.6217,-4.406,0;-7.2638,-4.4079,0;-8.3039,-2.6061,0;-7.9813,-2.051,0;-5.5811,-3.4334,0;-5.902,-3.9908,0;-7.2617,-1.6354,0;-6.6186,-1.6363,0;1.799,.884,0;2.6651,1.384,0;2.4821,.701,0;2.8481,2.067,0;2.3481,2.933,0;3.0311,2.75,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-7.9423,-5.3419,0;-8.8827,-5.0016,0;-8.5826,-5.6419,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;-1.7326,-2.5149,0;-.433,1.25,0;-8.3093,-3.4383,0;
Duplicates	CHEMBL5193806_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p7.sdf