CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102859_t1 (2969)

Formula C₁₄H₂₀N₄O₂

MW 276.34

InChIKey ALAWEPCLEBECQL-YAQRNVERNA-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 -65.8464

PM7_Total_Energy_ev -3325.85241

PM7_Electronic_Energy_ev -24621.12402

PM7_Dipole_Debye 4.23495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 299.34

PM7_COSMO_Volue_cubic_ang 332.34

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.6645

PM7_Electronigativity_ev 4.6645

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.5121302678674517

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

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

Canonical_SMILES CCn1c2nc([nH]c2c(=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/h15H

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;s1s3;s2d3;s2s5s13;s4s5s14;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/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;-.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;5.3807,-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;-.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,.2786,0;

Duplicates CHEMBL102859_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t1.sdf

Formula	C₁₄H₂₀N₄O₂
MW	276.34
InChIKey	ALAWEPCLEBECQL-YAQRNVERNA-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	-65.8464
PM7_Total_Energy_ev	-3325.85241
PM7_Electronic_Energy_ev	-24621.12402
PM7_Dipole_Debye	4.23495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	299.34
PM7_COSMO_Volue_cubic_ang	332.34
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.6645
PM7_Electronigativity_ev	4.6645
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.5121302678674517
OPENEYE_Name	8-cyclopentyl-1,3-diethyl-7~{H}-purine-2,6-dione
SMILES	c12c(nc([nH]1)C3CCCC3)n(c(=O)n(c2=O)CC)CC
Canonical_SMILES	CCn1c2nc([nH]c2c(=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/h15H
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;s1s3;s2d3;s2s5s13;s4s5s14;d4;d5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;/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;-.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;5.3807,-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;-.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,.2786,0;
Duplicates	CHEMBL102859_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102859_t1.sdf