CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193806_p0 (2536354)

Formula C₂₁H₃₀N₈O₂S

MW 458.58

InChIKey VMIBPDLWNVDJIU-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 3.2135

PSA 116.66

MR 133.685

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.5296

PM7_Total_Energy_ev -5240.24689

PM7_Electronic_Energy_ev -49549.97999

PM7_Dipole_Debye 5.64765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 450.84

PM7_COSMO_Volue_cubic_ang 548.46

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 2.5555328654896483

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

SMILES c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C)Nc3nc4c(c(n3)NCC(C)C)ncn4C

Canonical_SMILES CC(CNc1nc(Nc2cccc(c2)S(=O)(=O)N2CCN(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)/f/h22,24H

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)

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:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.8198,-2.5262,0;-6.9524,-4.0286,0;-6.9493,-2.0236,0;-6.082,-3.5261,0;2.2321,1.134,0;2.5981,2.5,0;2.1348,-2.7774,0;-8.6831,-4.0261,0;.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;-8.312,-2.6139,0;-7.9912,-2.0565,0;-6.6314,-4.4119,0;-7.2746,-4.411,0;-7.2714,-1.6412,0;-6.6294,-1.6394,0;-5.5892,-3.4412,0;-5.9119,-3.9963,0;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;-8.4331,-4.4591,0;-8.9331,-3.5931,0;-9.1161,-4.2761,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;-1.7326,-2.5149,0;-.433,1.25,0;

Duplicates CHEMBL5193806_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p0.sdf

Formula	C₂₁H₃₀N₈O₂S
MW	458.58
InChIKey	VMIBPDLWNVDJIU-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	3.2135
PSA	116.66
MR	133.685
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.5296
PM7_Total_Energy_ev	-5240.24689
PM7_Electronic_Energy_ev	-49549.97999
PM7_Dipole_Debye	5.64765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	450.84
PM7_COSMO_Volue_cubic_ang	548.46
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	2.5555328654896483
OPENEYE_Name	~{N}6-isobutyl-9-methyl-~{N}2-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]purine-2,6-diamine
SMILES	c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)C)Nc3nc4c(c(n3)NCC(C)C)ncn4C
Canonical_SMILES	CC(CNc1nc(Nc2cccc(c2)S(=O)(=O)N2CCN(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)/f/h22,24H
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)
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:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.8198,-2.5262,0;-6.9524,-4.0286,0;-6.9493,-2.0236,0;-6.082,-3.5261,0;2.2321,1.134,0;2.5981,2.5,0;2.1348,-2.7774,0;-8.6831,-4.0261,0;.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;-8.312,-2.6139,0;-7.9912,-2.0565,0;-6.6314,-4.4119,0;-7.2746,-4.411,0;-7.2714,-1.6412,0;-6.6294,-1.6394,0;-5.5892,-3.4412,0;-5.9119,-3.9963,0;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;-8.4331,-4.4591,0;-8.9331,-3.5931,0;-9.1161,-4.2761,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;-1.7326,-2.5149,0;-.433,1.25,0;
Duplicates	CHEMBL5193806_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193806_p0.sdf