CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195857_p0 (2538591)

Formula C₂₁H₃₀N₈O₂S

MW 458.58

InChIKey VUUNPPQPOCCYAM-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 17.00352

PM7_Total_Energy_ev -5240.26829

PM7_Electronic_Energy_ev -48141.08134

PM7_Dipole_Debye 7.10271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 452.94

PM7_COSMO_Volue_cubic_ang 541.93

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 2.6804489409984873

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

SMILES c1cc(ccc1Nc2nc3c(c(n2)NCC(C)C)ncn3C)S(=O)(=O)N4CCN(CC4)C

Canonical_SMILES CC(CNc1nc(Nc2ccc(cc2)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)24-16-5-7-17(8-6-16)32(30,31)29-11-9-27(3)10-12-29/h5-8,14-15H,9-13H2,1-4H3,(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)24-16-5-7-17(8-6-16)32(30,31)29-11-9-27(3)10-12-29/h5-8,14-15H,9-13H2,1-4H3,(H2,22,24,25,26)

AuxInfo 1/1/N:16,17,19,18,1,2,3,4,12,13,14,15,20,5,21,7,8,6,10,9,11,29,22,28,24,23,26,25,27,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;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:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.868,-1.515,0;;-.868,-1.5137,0;-6.9543,1.9905,0;-7.8196,.4869,0;-6.0832,1.4891,0;-6.9485,-.0145,0;2.2321,1.134,0;2.5981,2.5,0;2.1348,-2.7774,0;-8.685,1.9856,0;.866,1.5,0;1.7321,2,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-7.8183,1.4869,0;-6.076,.4842,0;-1.7333,-2.0149,0;0,1,0;-5.708,-.8813,0;-4.7105,.8521,0;-5.2092,-.0146,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;2.9178,-1.0115,0;-7.277,2.3724,0;-6.6338,2.3742,0;-7.9904,.0169,0;-8.312,.5739,0;-5.9137,1.9595,0;-5.5903,1.4049,0;-6.628,-.3983,0;-7.2701,-.3973,0;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;-8.9344,1.5523,0;-8.4356,2.419,0;-9.1183,2.235,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;-1.7326,-2.5149,0;-.433,1.25,0;

Duplicates CHEMBL5195857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195857_p0.sdf

Formula	C₂₁H₃₀N₈O₂S
MW	458.58
InChIKey	VUUNPPQPOCCYAM-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	17.00352
PM7_Total_Energy_ev	-5240.26829
PM7_Electronic_Energy_ev	-48141.08134
PM7_Dipole_Debye	7.10271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	452.94
PM7_COSMO_Volue_cubic_ang	541.93
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	2.6804489409984873
OPENEYE_Name	~{N}6-isobutyl-9-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]purine-2,6-diamine
SMILES	c1cc(ccc1Nc2nc3c(c(n2)NCC(C)C)ncn3C)S(=O)(=O)N4CCN(CC4)C
Canonical_SMILES	CC(CNc1nc(Nc2ccc(cc2)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)24-16-5-7-17(8-6-16)32(30,31)29-11-9-27(3)10-12-29/h5-8,14-15H,9-13H2,1-4H3,(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)24-16-5-7-17(8-6-16)32(30,31)29-11-9-27(3)10-12-29/h5-8,14-15H,9-13H2,1-4H3,(H2,22,24,25,26)
AuxInfo	1/1/N:16,17,19,18,1,2,3,4,12,13,14,15,20,5,21,7,8,6,10,9,11,29,22,28,24,23,26,25,27,30,31,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(30,31)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;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:-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;.868,-.5079,0;-2.6,-1.5161,0;-4.3425,-.5134,0;.868,-1.515,0;;-.868,-1.5137,0;-6.9543,1.9905,0;-7.8196,.4869,0;-6.0832,1.4891,0;-6.9485,-.0145,0;2.2321,1.134,0;2.5981,2.5,0;2.1348,-2.7774,0;-8.685,1.9856,0;.866,1.5,0;1.7321,2,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-7.8183,1.4869,0;-6.076,.4842,0;-1.7333,-2.0149,0;0,1,0;-5.708,-.8813,0;-4.7105,.8521,0;-5.2092,-.0146,0;-3.4625,-2.5199,0;-2.1655,-.2661,0;-4.7671,-1.7704,0;-3.469,.4853,0;2.9178,-1.0115,0;-7.277,2.3724,0;-6.6338,2.3742,0;-7.9904,.0169,0;-8.312,.5739,0;-5.9137,1.9595,0;-5.5903,1.4049,0;-6.628,-.3983,0;-7.2701,-.3973,0;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;-8.9344,1.5523,0;-8.4356,2.419,0;-9.1183,2.235,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;-1.7326,-2.5149,0;-.433,1.25,0;
Duplicates	CHEMBL5195857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195857_p0.sdf