CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188011_p0 (2529951)

Formula C₂₄H₂₈N₈O₂S

MW 492.6

InChIKey NWMPYHZHRRHQCM-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

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 1.98

logP 3.7577

PSA 116.66

MR 143.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.68108

PM7_Total_Energy_ev -5580.96801

PM7_Electronic_Energy_ev -54154.12026

PM7_Dipole_Debye 7.28262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 453.09

PM7_COSMO_Volue_cubic_ang 582.37

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.711918677727501

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

SMILES c1ccc(cc1)CNc2c3c(nc(n2)Nc4ccc(cc4)S(=O)(=O)N5CCN(CC5)C)n(cn3)C

Canonical_SMILES CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Nc1nc(NCc2ccccc2)c2c(n1)n(C)cn2

InChI 1/C24H28N8O2S/c1-30-12-14-32(15-13-30)35(33,34)20-10-8-19(9-11-20)27-24-28-22(21-23(29-24)31(2)17-26-21)25-16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H2,25,27,28,29)/f/h25,27H

InChI_3D 1S/C24H28N8O2S/c1-30-12-14-32(15-13-30)35(33,34)20-10-8-19(9-11-20)27-24-28-22(21-23(29-24)31(2)17-26-21)25-16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H2,25,27,28,29)

AuxInfo 1/1/N:23,22,1,2,3,4,5,6,7,8,9,18,19,20,21,24,10,11,13,14,12,16,15,17,32,25,31,27,26,29,28,30,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;;s6d7;s8d9;d12;s12;;;;s18;s19;;;s11;d10s12;s15d17;d16s17;s10s15s22;s18s19s23;s20s21;s13s17;s16s24;;;s14s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s31;s32;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;-1.7321,2,0;.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;2.1348,-2.7774,0;-8.685,1.9856,0;-.866,1.5,0;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;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-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;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;-.616,1.933,0;-1.116,1.067,0;-1.7326,-2.5149,0;.433,1.25,0;

Duplicates CHEMBL5188011_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188011_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188011_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188011_p0.sdf

Formula	C₂₄H₂₈N₈O₂S
MW	492.6
InChIKey	NWMPYHZHRRHQCM-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
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	1.98
logP	3.7577
PSA	116.66
MR	143.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.68108
PM7_Total_Energy_ev	-5580.96801
PM7_Electronic_Energy_ev	-54154.12026
PM7_Dipole_Debye	7.28262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	453.09
PM7_COSMO_Volue_cubic_ang	582.37
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.711918677727501
OPENEYE_Name	~{N}6-benzyl-9-methyl-~{N}2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]purine-2,6-diamine
SMILES	c1ccc(cc1)CNc2c3c(nc(n2)Nc4ccc(cc4)S(=O)(=O)N5CCN(CC5)C)n(cn3)C
Canonical_SMILES	CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Nc1nc(NCc2ccccc2)c2c(n1)n(C)cn2
InChI	1/C24H28N8O2S/c1-30-12-14-32(15-13-30)35(33,34)20-10-8-19(9-11-20)27-24-28-22(21-23(29-24)31(2)17-26-21)25-16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H2,25,27,28,29)/f/h25,27H
InChI_3D	1S/C24H28N8O2S/c1-30-12-14-32(15-13-30)35(33,34)20-10-8-19(9-11-20)27-24-28-22(21-23(29-24)31(2)17-26-21)25-16-18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3,(H2,25,27,28,29)
AuxInfo	1/1/N:23,22,1,2,3,4,5,6,7,8,9,18,19,20,21,24,10,11,13,14,12,16,15,17,32,25,31,27,26,29,28,30,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:35.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;;s6d7;s8d9;d12;s12;;;;s18;s19;;;s11;d10s12;s15d17;d16s17;s10s15s22;s18s19s23;s20s21;s13s17;s16s24;;;s14s30d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s31;s32;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;-3.4639,-2.0199,0;-2.5985,-.5161,0;-4.3352,-1.5185,0;-3.4698,-.0147,0;2.4178,-1.0115,0;-1.7321,2,0;.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;2.1348,-2.7774,0;-8.685,1.9856,0;-.866,1.5,0;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;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;-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;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;-.616,1.933,0;-1.116,1.067,0;-1.7326,-2.5149,0;.433,1.25,0;
Duplicates	CHEMBL5188011_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188011_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188011_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188011_p0.sdf