CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00824 (930)

Formula C₈H₁₀N₄O₂

MW 194.19

InChIKey SIQPXVQCUCHWDI-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP -0.1771

PSA 83.54

MR 51.8504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.35836

PM7_Total_Energy_ev -2453.26346

PM7_Electronic_Energy_ev -14196.89409

PM7_Dipole_Debye 3.82817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 204.65

PM7_COSMO_Volue_cubic_ang 217.06

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.9162636804433157

OPENEYE_Name 3-propyl-7~{H}-purine-2,6-dione

SMILES c1nc2c([nH]1)c(=O)[nH]c(=O)n2CCC

Canonical_SMILES CCCn1c(=O)[nH]c(=O)c2c1nc[nH]2

InChI 1/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)/f/h9,11H

InChI_3D 1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

AuxInfo 1/1/N:6,7,8,1,2,3,4,5,10,9,11,12,13,14/F:m/rA:24nCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d2;s2;;;s6;s7;d1s3;s1s2;s4s5;s3s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s8;s8;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-.0006,-3.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;-1.3017,-.2592,0;

Duplicates DB00824

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00824.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00824.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00824.sdf

Formula	C₈H₁₀N₄O₂
MW	194.19
InChIKey	SIQPXVQCUCHWDI-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	-0.1771
PSA	83.54
MR	51.8504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.35836
PM7_Total_Energy_ev	-2453.26346
PM7_Electronic_Energy_ev	-14196.89409
PM7_Dipole_Debye	3.82817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	204.65
PM7_COSMO_Volue_cubic_ang	217.06
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.9162636804433157
OPENEYE_Name	3-propyl-7~{H}-purine-2,6-dione
SMILES	c1nc2c([nH]1)c(=O)[nH]c(=O)n2CCC
Canonical_SMILES	CCCn1c(=O)[nH]c(=O)c2c1nc[nH]2
InChI	1/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)/f/h9,11H
InChI_3D	1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
AuxInfo	1/1/N:6,7,8,1,2,3,4,5,10,9,11,12,13,14/F:m/rA:24nCCCCCCCCNNNNOOHHHHHHHHHH/rB:;d2;s2;;;s6;s7;d1s3;s1s2;s4s5;s3s5s8;d4;d5;s1;s6;s6;s6;s7;s7;s8;s8;s10;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-.0017,-5.0116,0;-.0011,-4.0116,0;-.0006,-3.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-.5011,-4.0113,0;.4989,-4.0119,0;-.5006,-3.0113,0;.4994,-3.0119,0;1.9803,.2786,0;-1.3017,-.2592,0;
Duplicates	DB00824
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00824.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00824.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00824.sdf