CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI691622 (108805)

Formula C₈H₁₀N₄O₃

MW 210.19

InChIKey BYXCFUMGEBZDDI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.03

logP -1.736

PSA 81.79

MR 54.8647

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.49244

PM7_Total_Energy_ev -2748.59658

PM7_Electronic_Energy_ev -16197.56265

PM7_Dipole_Debye 2.72218

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 214.96

PM7_COSMO_Volue_cubic_ang 226.46

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 2.4872117532782902

OPENEYE_Name 1,3,7-trimethyl-9~{H}-purine-2,6,8-trione

SMILES c12c([nH]c(=O)n1C)n(c(=O)n(c2=O)C)C

Canonical_SMILES Cn1c(=O)[nH]c2c1c(=O)n(c(=O)n2C)C

InChI 1/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)/f/h9H

InChI_3D 1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

AuxInfo 1/1/N:6,7,8,1,2,3,4,5,9,10,11,12,13,14,15/F:m/rA:25nCCCCCCCCNNNNOOOHHHHHHHHHH/rB:d1;s1;;;;;;s2s4;s1s4s6;s2s5s7;s3s5s8;d3;d4;d5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;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;3.4178,-1.0114,0;-1.7333,-2.0149,0;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;1.9803,-2.3018,0;

Duplicates ChEBI691622

mol2_Path /CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000691500-0000691749/ChEBI691622.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000691500-0000691749/ChEBI691622.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000691500-0000691749/ChEBI691622.sdf

Formula	C₈H₁₀N₄O₃
MW	210.19
InChIKey	BYXCFUMGEBZDDI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.03
logP	-1.736
PSA	81.79
MR	54.8647
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.49244
PM7_Total_Energy_ev	-2748.59658
PM7_Electronic_Energy_ev	-16197.56265
PM7_Dipole_Debye	2.72218
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	214.96
PM7_COSMO_Volue_cubic_ang	226.46
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	2.4872117532782902
OPENEYE_Name	1,3,7-trimethyl-9~{H}-purine-2,6,8-trione
SMILES	c12c([nH]c(=O)n1C)n(c(=O)n(c2=O)C)C
Canonical_SMILES	Cn1c(=O)[nH]c2c1c(=O)n(c(=O)n2C)C
InChI	1/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)/f/h9H
InChI_3D	1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
AuxInfo	1/1/N:6,7,8,1,2,3,4,5,9,10,11,12,13,14,15/F:m/rA:25nCCCCCCCCNNNNOOOHHHHHHHHHH/rB:d1;s1;;;;;;s2s4;s1s4s6;s2s5s7;s3s5s8;d3;d4;d5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;-.868,-1.5137,0;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;3.4178,-1.0114,0;-1.7333,-2.0149,0;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;1.9803,-2.3018,0;
Duplicates	ChEBI691622
mol2_Path	/CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000691500-0000691749/ChEBI691622.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000691500-0000691749/ChEBI691622.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000650000-0000699999/Compound-0000691500-0000691749/ChEBI691622.sdf