CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34795 (11255)

Formula C₁₀H₁₄N₄O₂

MW 222.25

InChIKey APIXJSLKIYYUKG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

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 0.39

logP 0.0793

PSA 72.68

MR 61.5587

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.87886

PM7_Total_Energy_ev -2752.99982

PM7_Electronic_Energy_ev -17783.18776

PM7_Dipole_Debye 2.94013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 238.37

PM7_COSMO_Volue_cubic_ang 260.88

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 2.7449324324324325

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

SMILES c1nc2c([nH]1)c(=O)n(c(=O)n2CC(C)C)C

Canonical_SMILES CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C

InChI 1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

AuxInfo 1/1/N:6,7,8,9,1,10,2,3,4,5,12,11,14,13,15,16/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s6s7s9;d1s3;s1s2;s3s5s9;s4s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.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;2.9178,-1.0115,0;.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 ChEBI34795;ChEBI43253_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34795.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34795.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34795.sdf

Formula	C₁₀H₁₄N₄O₂
MW	222.25
InChIKey	APIXJSLKIYYUKG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
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	0.39
logP	0.0793
PSA	72.68
MR	61.5587
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.87886
PM7_Total_Energy_ev	-2752.99982
PM7_Electronic_Energy_ev	-17783.18776
PM7_Dipole_Debye	2.94013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	238.37
PM7_COSMO_Volue_cubic_ang	260.88
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	2.7449324324324325
OPENEYE_Name	3-isobutyl-1-methyl-7~{H}-purine-2,6-dione
SMILES	c1nc2c([nH]1)c(=O)n(c(=O)n2CC(C)C)C
Canonical_SMILES	CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C
InChI	1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
AuxInfo	1/1/N:6,7,8,9,1,10,2,3,4,5,12,11,14,13,15,16/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s6s7s9;d1s3;s1s2;s3s5s9;s4s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.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;2.9178,-1.0115,0;.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	ChEBI34795;ChEBI43253_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34795.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34795.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34795.sdf