CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106205 (6521)

Formula C₂₄H₃₃N₅O₃

MW 439.56

InChIKey LNMMIHALCZCLQS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 3.5824

PSA 83.08

MR 128.825

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.47005

PM7_Total_Energy_ev -5210.81664

PM7_Electronic_Energy_ev -50018.03274

PM7_Dipole_Debye 7.1452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.241

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 454.43

PM7_COSMO_Volue_cubic_ang 536.84

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 8.241

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -4.0925

PM7_Electronigativity_ev 4.0925

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 2.0186279679402195

OPENEYE_Name 8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methyl-phenyl)methyl]purine-2,6-dione

SMILES c1cc(c(cc1Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC)C)OC

Canonical_SMILES COc1ccc(cc1C)Cn1c(NC2CCCCC2)nc2c1c(=O)n(CC)c(=O)n2CC

InChI 1/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:19,20,18,21,23,24,12,13,14,15,16,1,2,3,22,5,4,17,6,7,8,10,9,11,29,25,27,28,26,30,31,32/E:(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;s5;;;;s4;s19;s20;s8d9;s7s9s22;s8s11s23;s10s11s24;s9s17;d10;d11;s6s21;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:3.4227,1.9102,0;3.7333,2.8662,0;1.7726,2.4464,0;2.4439,1.7052,0;2.0833,3.4024,0;3.0652,3.6172,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.1834,-3.2107,0;6.0106,-2.2257,0;5.4205,-3.8573,0;5.0654,-1.8838,0;4.4753,-3.5154,0;4.2929,-2.5269,0;1.412,4.1436,0;-.0011,-4.0116,0;-1.238,.8571,0;4.3524,4.7761,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.3743,4.5682,0;3.7567,1.5382,0;4.2227,2.9687,0;1.2837,2.3418,0;6.4347,-3.643,0;6.6531,-3.0392,0;6.5106,-2.2257,0;6.0969,-1.7332,0;5.1718,-4.291,0;5.8048,-4.1772,0;5.3153,-1.4508,0;4.683,-1.5617,0;3.9753,-3.5184,0;4.3904,-4.0081,0;3.8237,-2.6998,0;1.7826,4.4793,0;1.0414,3.808,0;1.0763,4.5142,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;4.4564,4.287,0;4.2485,5.2652,0;4.8415,4.88,0;1.6593,.9087,0;2.6104,.5996,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;

Duplicates CHEMBL106205

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106205.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106205.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106205.sdf

Formula	C₂₄H₃₃N₅O₃
MW	439.56
InChIKey	LNMMIHALCZCLQS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	3.5824
PSA	83.08
MR	128.825
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.47005
PM7_Total_Energy_ev	-5210.81664
PM7_Electronic_Energy_ev	-50018.03274
PM7_Dipole_Debye	7.1452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.241
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	454.43
PM7_COSMO_Volue_cubic_ang	536.84
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	8.241
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-4.0925
PM7_Electronigativity_ev	4.0925
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	2.0186279679402195
OPENEYE_Name	8-(cyclohexylamino)-1,3-diethyl-7-[(4-methoxy-3-methyl-phenyl)methyl]purine-2,6-dione
SMILES	c1cc(c(cc1Cn2c3c(nc2NC4CCCCC4)n(c(=O)n(c3=O)CC)CC)C)OC
Canonical_SMILES	COc1ccc(cc1C)Cn1c(NC2CCCCC2)nc2c1c(=O)n(CC)c(=O)n2CC
InChI	1/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H33N5O3/c1-5-27-21-20(22(30)28(6-2)24(27)31)29(15-17-12-13-19(32-4)16(3)14-17)23(26-21)25-18-10-8-7-9-11-18/h12-14,18H,5-11,15H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:19,20,18,21,23,24,12,13,14,15,16,1,2,3,22,5,4,17,6,7,8,10,9,11,29,25,27,28,26,30,31,32/E:(8,9)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;d7;;s7;;;s12;s12;s13;s14;s15s16;s5;;;;s4;s19;s20;s8d9;s7s9s22;s8s11s23;s10s11s24;s9s17;d10;d11;s6s21;s1;s2;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s29;/rC:3.4227,1.9102,0;3.7333,2.8662,0;1.7726,2.4464,0;2.4439,1.7052,0;2.0833,3.4024,0;3.0652,3.6172,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;6.1834,-3.2107,0;6.0106,-2.2257,0;5.4205,-3.8573,0;5.0654,-1.8838,0;4.4753,-3.5154,0;4.2929,-2.5269,0;1.412,4.1436,0;-.0011,-4.0116,0;-1.238,.8571,0;4.3524,4.7761,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;3.4178,-1.0114,0;0,1,0;-1.7333,-2.0149,0;3.3743,4.5682,0;3.7567,1.5382,0;4.2227,2.9687,0;1.2837,2.3418,0;6.4347,-3.643,0;6.6531,-3.0392,0;6.5106,-2.2257,0;6.0969,-1.7332,0;5.1718,-4.291,0;5.8048,-4.1772,0;5.3153,-1.4508,0;4.683,-1.5617,0;3.9753,-3.5184,0;4.3904,-4.0081,0;3.8237,-2.6998,0;1.7826,4.4793,0;1.0414,3.808,0;1.0763,4.5142,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;4.4564,4.287,0;4.2485,5.2652,0;4.8415,4.88,0;1.6593,.9087,0;2.6104,.5996,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;3.6678,-.5784,0;
Duplicates	CHEMBL106205
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106205.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106205.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106205.sdf