CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190027 (104123)

Formula C₉H₁₂N₄O₂

MW 208.22

InChIKey LFHHOHMIVKIHMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP -0.7209

PSA 61.82

MR 57.005

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.98096

PM7_Total_Energy_ev -2603.02861

PM7_Electronic_Energy_ev -15982.85204

PM7_Dipole_Debye 4.51743

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 223.34

PM7_COSMO_Volue_cubic_ang 236.62

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.463027655124332

OPENEYE_Name 1,3,7,8-tetramethylpurine-2,6-dione

SMILES c12c(nc(n1C)C)n(c(=O)n(c2=O)C)C

Canonical_SMILES Cc1nc2c(n1C)c(=O)n(c(=O)n2C)C

InChI 1/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3

InChI_3D 1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3

AuxInfo 1/0/N:6,7,8,9,3,1,2,4,5,10,11,12,13,14,15/rA:27nCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;;s3;;;;s2d3;s1s3s7;s2s5s8;s4s5s9;d4;d5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4178,-1.0114,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;

Duplicates ChEBI190027

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190027.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190027.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190027.sdf

Formula	C₉H₁₂N₄O₂
MW	208.22
InChIKey	LFHHOHMIVKIHMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	-0.7209
PSA	61.82
MR	57.005
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.98096
PM7_Total_Energy_ev	-2603.02861
PM7_Electronic_Energy_ev	-15982.85204
PM7_Dipole_Debye	4.51743
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	223.34
PM7_COSMO_Volue_cubic_ang	236.62
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.463027655124332
OPENEYE_Name	1,3,7,8-tetramethylpurine-2,6-dione
SMILES	c12c(nc(n1C)C)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cc1nc2c(n1C)c(=O)n(c(=O)n2C)C
InChI	1/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
InChI_3D	1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
AuxInfo	1/0/N:6,7,8,9,3,1,2,4,5,10,11,12,13,14,15/rA:27nCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;s1;;s3;;;;s2d3;s1s3s7;s2s5s8;s4s5s9;d4;d5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;3.4178,-1.0114,0;2.1349,.7541,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;3.4178,-.5114,0;3.4178,-1.5114,0;3.9178,-1.0114,0;2.6104,.5996,0;1.6593,.9087,0;2.2894,1.2297,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;
Duplicates	ChEBI190027
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190027.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190027.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190027.sdf