CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105861_t0 (6111)

Formula C₁₄H₁₄N₄O₂

MW 270.29

InChIKey SWKGFZTXWQMFLK-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

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 1.45

logP 0.5511

PSA 72.68

MR 76.5907

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.08523

PM7_Total_Energy_ev -3243.62111

PM7_Electronic_Energy_ev -22162.50044

PM7_Dipole_Debye 7.75017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 287.13

PM7_COSMO_Volue_cubic_ang 312.86

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.5840663594470046

OPENEYE_Name 8-benzyl-1,3-dimethyl-9~{H}-purine-2,6-dione

SMILES c1ccc(cc1)Cc2nc3c([nH]2)n(c(=O)n(c3=O)C)C

Canonical_SMILES Cn1c2[nH]c(nc2c(=O)n(c1=O)C)Cc1ccccc1

InChI 1/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:12,13,1,2,3,4,5,14,6,9,7,8,10,11,15,16,17,18,19,20/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;s6s9;s7d9;s8s9;s8s11s12;s10s11s13;d10;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s16;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,-2.3018,0;

Duplicates CHEMBL105861_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105861_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105861_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105861_t0.sdf

Formula	C₁₄H₁₄N₄O₂
MW	270.29
InChIKey	SWKGFZTXWQMFLK-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
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	1.45
logP	0.5511
PSA	72.68
MR	76.5907
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.08523
PM7_Total_Energy_ev	-3243.62111
PM7_Electronic_Energy_ev	-22162.50044
PM7_Dipole_Debye	7.75017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	287.13
PM7_COSMO_Volue_cubic_ang	312.86
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.5840663594470046
OPENEYE_Name	8-benzyl-1,3-dimethyl-9~{H}-purine-2,6-dione
SMILES	c1ccc(cc1)Cc2nc3c([nH]2)n(c(=O)n(c3=O)C)C
Canonical_SMILES	Cn1c2[nH]c(nc2c(=O)n(c1=O)C)Cc1ccccc1
InChI	1/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:12,13,1,2,3,4,5,14,6,9,7,8,10,11,15,16,17,18,19,20/E:(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;s6s9;s7d9;s8s9;s8s11s12;s10s11s13;d10;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s16;/rC:6.4282,-1.0113,0;5.9308,-1.8788,0;5.9306,-.1438,0;4.9256,-1.8789,0;4.9254,-.1439,0;4.4178,-1.0114,0;.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;-.0006,-3.0116,0;-1.7355,-.0104,0;3.4178,-1.0114,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;6.9282,-1.0112,0;6.1814,-2.3114,0;6.1813,.2889,0;4.6769,-2.3126,0;4.6767,.2899,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;3.4178,-1.5114,0;3.4178,-.5114,0;1.9803,-2.3018,0;
Duplicates	CHEMBL105861_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105861_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105861_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105861_t0.sdf