CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102859_t0 (2968)

Formula C₁₄H₂₀N₄O₂

MW 276.34

InChIKey ALAWEPCLEBECQL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

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 1.98

logP 1.5837

PSA 72.68

MR 78.8317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.94177

PM7_Total_Energy_ev -3325.55236

PM7_Electronic_Energy_ev -24576.05329

PM7_Dipole_Debye 7.2348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.996

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 300.18

PM7_COSMO_Volue_cubic_ang 331.89

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 8.996

PM7_Energy_Gap_ev 8.949

PM7_Global_Hardness_ev 4.4745

PM7_Global_Softness_ev 0.22348865795060902

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.118625

PM7_Electrophilicity_ev 2.2844968432227066

OPENEYE_Name 8-cyclopentyl-1,3-diethyl-9~{H}-purine-2,6-dione

SMILES c12c([nH]c(n1)C3CCCC3)n(c(=O)n(c2=O)CC)CC

Canonical_SMILES CCn1c2[nH]c(nc2c(=O)n(c1=O)CC)C1CCCC1

InChI 1/C14H20N4O2/c1-3-17-12-10(13(19)18(4-2)14(17)20)15-11(16-12)9-7-5-6-8-9/h9H,3-8H2,1-2H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H20N4O2/c1-3-17-12-10(13(19)18(4-2)14(17)20)15-11(16-12)9-7-5-6-8-9/h9H,3-8H2,1-2H3,(H,15,16)

AuxInfo 1/1/N:11,12,13,14,6,7,8,9,10,1,3,2,4,5,15,16,17,18,19,20/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;s11;s12;s1d3;s2s3;s2s5s13;s4s5s14;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9763,.3897,0;5.6478,-.3535,0;4.0612,-.0171,0;5.1454,-1.2233,0;4.1678,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;-.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;5.3805,.684,0;4.7262,.8227,0;6.0524,-.6472,0;5.9819,.0184,0;3.9065,.4584,0;3.5722,-.1216,0;4.9895,-1.6984,0;5.6018,-1.4273,0;4.1146,-1.5086,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;1.9803,-2.3018,0;

Duplicates CHEMBL102859_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t0.sdf

Formula	C₁₄H₂₀N₄O₂
MW	276.34
InChIKey	ALAWEPCLEBECQL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
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	1.98
logP	1.5837
PSA	72.68
MR	78.8317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.94177
PM7_Total_Energy_ev	-3325.55236
PM7_Electronic_Energy_ev	-24576.05329
PM7_Dipole_Debye	7.2348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.996
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	300.18
PM7_COSMO_Volue_cubic_ang	331.89
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	8.996
PM7_Energy_Gap_ev	8.949
PM7_Global_Hardness_ev	4.4745
PM7_Global_Softness_ev	0.22348865795060902
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.118625
PM7_Electrophilicity_ev	2.2844968432227066
OPENEYE_Name	8-cyclopentyl-1,3-diethyl-9~{H}-purine-2,6-dione
SMILES	c12c([nH]c(n1)C3CCCC3)n(c(=O)n(c2=O)CC)CC
Canonical_SMILES	CCn1c2[nH]c(nc2c(=O)n(c1=O)CC)C1CCCC1
InChI	1/C14H20N4O2/c1-3-17-12-10(13(19)18(4-2)14(17)20)15-11(16-12)9-7-5-6-8-9/h9H,3-8H2,1-2H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H20N4O2/c1-3-17-12-10(13(19)18(4-2)14(17)20)15-11(16-12)9-7-5-6-8-9/h9H,3-8H2,1-2H3,(H,15,16)
AuxInfo	1/1/N:11,12,13,14,6,7,8,9,10,1,3,2,4,5,15,16,17,18,19,20/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s6;s7;s3s8s9;;;s11;s12;s1d3;s2s3;s2s5s13;s4s5s14;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;4.9763,.3897,0;5.6478,-.3535,0;4.0612,-.0171,0;5.1454,-1.2233,0;4.1678,-1.0114,0;-.0011,-4.0116,0;-1.238,.8571,0;-.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;5.3805,.684,0;4.7262,.8227,0;6.0524,-.6472,0;5.9819,.0184,0;3.9065,.4584,0;3.5722,-.1216,0;4.9895,-1.6984,0;5.6018,-1.4273,0;4.1146,-1.5086,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.0014,-4.5116,0;-1.6717,1.1058,0;-.8043,.6083,0;-.9893,1.2908,0;-.5006,-3.0113,0;.4994,-3.0119,0;-2.1692,.2383,0;-1.9842,-.4442,0;1.9803,-2.3018,0;
Duplicates	CHEMBL102859_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t0.sdf