CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104189 (4333)

Formula C₁₅H₂₂N₄O₂

MW 290.36

InChIKey MRRDXGTXRSMZOI-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

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 2.33

logP 1.7369

PSA 72.68

MR 83.6387

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.82092

PM7_Total_Energy_ev -3475.68613

PM7_Electronic_Energy_ev -26901.98329

PM7_Dipole_Debye 4.07723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 312.28

PM7_COSMO_Volue_cubic_ang 360.58

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.520677300046232

OPENEYE_Name 8-cyclopentyl-3-isobutyl-1-methyl-7~{H}-purine-2,6-dione

SMILES c12c(nc([nH]1)C3CCCC3)n(c(=O)n(c2=O)C)CC(C)C

Canonical_SMILES CC(Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CCCC1)C

InChI 1/C15H22N4O2/c1-9(2)8-19-13-11(14(20)18(3)15(19)21)16-12(17-13)10-6-4-5-7-10/h9-10H,4-8H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22N4O2/c1-9(2)8-19-13-11(14(20)18(3)15(19)21)16-12(17-13)10-6-4-5-7-10/h9-10H,4-8H2,1-3H3,(H,16,17)

AuxInfo 1/1/N:11,12,13,6,7,8,9,14,15,10,1,3,2,4,5,17,16,19,18,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;;;s11s12s14;s2d3;s1s3;s2s5s14;s4s5s13;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;.9984,-4.7622,0;-.0021,-5.7616,0;-1.7355,-.0104,0;-.001,-3.7616,0;-.0016,-4.7616,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;.9987,-4.2622,0;.9982,-5.2622,0;1.4984,-4.7624,0;-.5021,-5.7613,0;.4979,-5.7619,0;-.0024,-6.2616,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.501,-3.7613,0;.499,-3.7619,0;-.5016,-4.7613,0;1.9803,.2786,0;

Duplicates CHEMBL104189

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104189.sdf

Formula	C₁₅H₂₂N₄O₂
MW	290.36
InChIKey	MRRDXGTXRSMZOI-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
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	2.33
logP	1.7369
PSA	72.68
MR	83.6387
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.82092
PM7_Total_Energy_ev	-3475.68613
PM7_Electronic_Energy_ev	-26901.98329
PM7_Dipole_Debye	4.07723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	312.28
PM7_COSMO_Volue_cubic_ang	360.58
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.520677300046232
OPENEYE_Name	8-cyclopentyl-3-isobutyl-1-methyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C3CCCC3)n(c(=O)n(c2=O)C)CC(C)C
Canonical_SMILES	CC(Cn1c2nc([nH]c2c(=O)n(c1=O)C)C1CCCC1)C
InChI	1/C15H22N4O2/c1-9(2)8-19-13-11(14(20)18(3)15(19)21)16-12(17-13)10-6-4-5-7-10/h9-10H,4-8H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22N4O2/c1-9(2)8-19-13-11(14(20)18(3)15(19)21)16-12(17-13)10-6-4-5-7-10/h9-10H,4-8H2,1-3H3,(H,16,17)
AuxInfo	1/1/N:11,12,13,6,7,8,9,14,15,10,1,3,2,4,5,17,16,19,18,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;;;s11s12s14;s2d3;s1s3;s2s5s14;s4s5s13;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9764,-2.4124,0;5.6478,-1.6691,0;4.0613,-2.0057,0;5.1453,-.7994,0;4.1678,-1.0114,0;.9984,-4.7622,0;-.0021,-5.7616,0;-1.7355,-.0104,0;-.001,-3.7616,0;-.0016,-4.7616,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;5.3807,-2.7067,0;4.7264,-2.8454,0;6.0524,-1.3754,0;5.982,-2.041,0;3.9067,-2.4812,0;3.5724,-1.9013,0;4.9895,-.3243,0;5.6018,-.5953,0;4.1145,-.5142,0;.9987,-4.2622,0;.9982,-5.2622,0;1.4984,-4.7624,0;-.5021,-5.7613,0;.4979,-5.7619,0;-.0024,-6.2616,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;-.501,-3.7613,0;.499,-3.7619,0;-.5016,-4.7613,0;1.9803,.2786,0;
Duplicates	CHEMBL104189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104189.sdf