CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106548_t1 (6917)

Formula C₂₀H₃₂N₄O₂

MW 360.5

InChIKey VUZQFNOFRAEGLN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 3.6361

PSA 72.68

MR 107.154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.96369

PM7_Total_Energy_ev -4225.55695

PM7_Electronic_Energy_ev -38841.59221

PM7_Dipole_Debye 4.43835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.208

PM7_COSMO_Area_square_ang 374.84

PM7_COSMO_Volue_cubic_ang 468.32

PM7_Electron_Affinity_ev 0.208

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.544

PM7_Electronigativity_ev 4.544

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.3809889298892988

OPENEYE_Name 1,3-dipropyl-8-(2,2,5,5-tetramethylcyclopentyl)-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)C3C(CCC3(C)C)(C)C)n(c(=O)n(c2=O)CCC)CCC

Canonical_SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1C(C)(C)CCC1(C)C

InChI 1/C20H32N4O2/c1-7-11-23-16-13(17(25)24(12-8-2)18(23)26)21-15(22-16)14-19(3,4)9-10-20(14,5)6/h14H,7-12H2,1-6H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32N4O2/c1-7-11-23-16-13(17(25)24(12-8-2)18(23)26)21-15(22-16)14-19(3,4)9-10-20(14,5)6/h14H,7-12H2,1-6H3,(H,21,22)

AuxInfo 1/1/N:15,16,11,12,13,14,17,18,6,7,19,20,1,8,3,2,4,5,9,10,21,22,23,24,25,26/E:(3,4,5,6)(9,10)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s3;s6s8;s7s8;s9;s9;s10;s10;;;s15;s16;s17;s18;s1s3;s2d3;s2s5s19;s4s5s20;d4;d5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;5.6478,-1.6746,0;4.9762,-2.4174,0;4.1678,-1.0114,0;5.1508,-.805,0;4.0646,-2.0063,0;4.6152,.861,0;6.7522,-.0992,0;3.5192,-3.6692,0;3.0866,-1.7977,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.0534,-1.3822,0;5.9813,-2.0471,0;5.3798,-2.7125,0;4.7245,-2.8494,0;4.1161,-.5141,0;4.1392,.708,0;5.0912,1.0141,0;4.4622,1.337,0;6.5505,.3583,0;6.9538,-.5567,0;7.2097,.1025,0;3.9943,-3.825,0;3.0441,-3.5134,0;3.3634,-4.1443,0;2.9823,-2.2867,0;3.1909,-1.3087,0;2.5976,-1.6934,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;

Duplicates CHEMBL106548_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106548_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106548_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106548_t1.sdf

Formula	C₂₀H₃₂N₄O₂
MW	360.5
InChIKey	VUZQFNOFRAEGLN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	3.6361
PSA	72.68
MR	107.154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.96369
PM7_Total_Energy_ev	-4225.55695
PM7_Electronic_Energy_ev	-38841.59221
PM7_Dipole_Debye	4.43835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.208
PM7_COSMO_Area_square_ang	374.84
PM7_COSMO_Volue_cubic_ang	468.32
PM7_Electron_Affinity_ev	0.208
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.544
PM7_Electronigativity_ev	4.544
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.3809889298892988
OPENEYE_Name	1,3-dipropyl-8-(2,2,5,5-tetramethylcyclopentyl)-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C3C(CCC3(C)C)(C)C)n(c(=O)n(c2=O)CCC)CCC
Canonical_SMILES	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1C(C)(C)CCC1(C)C
InChI	1/C20H32N4O2/c1-7-11-23-16-13(17(25)24(12-8-2)18(23)26)21-15(22-16)14-19(3,4)9-10-20(14,5)6/h14H,7-12H2,1-6H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32N4O2/c1-7-11-23-16-13(17(25)24(12-8-2)18(23)26)21-15(22-16)14-19(3,4)9-10-20(14,5)6/h14H,7-12H2,1-6H3,(H,21,22)
AuxInfo	1/1/N:15,16,11,12,13,14,17,18,6,7,19,20,1,8,3,2,4,5,9,10,21,22,23,24,25,26/E:(3,4,5,6)(9,10)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s3;s6s8;s7s8;s9;s9;s10;s10;;;s15;s16;s17;s18;s1s3;s2d3;s2s5s19;s4s5s20;d4;d5;s6;s6;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;5.6478,-1.6746,0;4.9762,-2.4174,0;4.1678,-1.0114,0;5.1508,-.805,0;4.0646,-2.0063,0;4.6152,.861,0;6.7522,-.0992,0;3.5192,-3.6692,0;3.0866,-1.7977,0;-.0017,-5.0116,0;-3.4704,.9845,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.0534,-1.3822,0;5.9813,-2.0471,0;5.3798,-2.7125,0;4.7245,-2.8494,0;4.1161,-.5141,0;4.1392,.708,0;5.0912,1.0141,0;4.4622,1.337,0;6.5505,.3583,0;6.9538,-.5567,0;7.2097,.1025,0;3.9943,-3.825,0;3.0441,-3.5134,0;3.3634,-4.1443,0;2.9823,-2.2867,0;3.1909,-1.3087,0;2.5976,-1.6934,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;
Duplicates	CHEMBL106548_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106548_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106548_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106548_t1.sdf