CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00201 (130)

Formula C₈H₁₀N₄O₂

MW 194.19

InChIKey RYYVLZVUVIJVGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

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 -0.61

logP -1.0293

PSA 61.82

MR 52.039

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.95237

PM7_Total_Energy_ev -2452.86496

PM7_Electronic_Energy_ev -14290.80363

PM7_Dipole_Debye 3.69454

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.44

PM7_COSMO_Area_square_ang 206.2

PM7_COSMO_Volue_cubic_ang 215.45

PM7_Electron_Affinity_ev 0.44

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.618943774634825

OPENEYE_Name 1,3,7-trimethylpurine-2,6-dione

SMILES c1nc2c(n1C)c(=O)n(c(=O)n2C)C

Canonical_SMILES Cn1cnc2c1c(=O)n(C)c(=O)n2C

InChI 1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChI_3D 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

AuxInfo 1/0/N:6,7,8,1,2,3,4,5,9,10,11,12,13,14/rA:24nCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d2;s2;;;;;d1s3;s1s2s6;s3s5s7;s4s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.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;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;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 DB00201

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00201.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00201.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00201.sdf

Formula	C₈H₁₀N₄O₂
MW	194.19
InChIKey	RYYVLZVUVIJVGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
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	-0.61
logP	-1.0293
PSA	61.82
MR	52.039
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.95237
PM7_Total_Energy_ev	-2452.86496
PM7_Electronic_Energy_ev	-14290.80363
PM7_Dipole_Debye	3.69454
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.44
PM7_COSMO_Area_square_ang	206.2
PM7_COSMO_Volue_cubic_ang	215.45
PM7_Electron_Affinity_ev	0.44
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.618943774634825
OPENEYE_Name	1,3,7-trimethylpurine-2,6-dione
SMILES	c1nc2c(n1C)c(=O)n(c(=O)n2C)C
Canonical_SMILES	Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChI	1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChI_3D	1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
AuxInfo	1/0/N:6,7,8,1,2,3,4,5,9,10,11,12,13,14/rA:24nCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d2;s2;;;;;d1s3;s1s2s6;s3s5s7;s4s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.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;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.6593,.9087,0;2.6104,.5996,0;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	DB00201
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00201.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00201.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00201.sdf