CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09273 (8922)

Formula C₁₁H₁₄N₄O₄

MW 266.26

InChIKey HWXIGFIVGWUZAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP -1.1934

PSA 80.28

MR 66.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.32228

PM7_Total_Energy_ev -3465.46351

PM7_Electronic_Energy_ev -23162.49793

PM7_Dipole_Debye 4.75941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 266.9

PM7_COSMO_Volue_cubic_ang 291.23

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -4.715

PM7_Electronigativity_ev 4.715

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 2.5832239135486867

OPENEYE_Name 7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione

SMILES c1nc2c(n1CC3OCCO3)c(=O)n(c(=O)n2C)C

Canonical_SMILES Cn1c(=O)n(C)c2c(c1=O)n(cn2)CC1OCCO1

InChI 1/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

InChI_3D 1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

AuxInfo 1/0/N:9,10,6,7,11,1,8,2,3,4,5,12,14,15,13,16,17,18,19/E:(3,4)(18,19)/rA:33nCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;;s8;d1s3;s1s2s11;s3s5s9;s4s5s10;d4;d5;s6s8;s7s8;s1;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.761,3.6236,0;4.2596,2.7568,0;2.6757,2.4185,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.7817,3.4145,0;3.5935,2.0105,0;2.9178,-1.0115,0;3.6065,4.0992,0;4.2179,3.8266,0;4.664,3.0508,0;4.595,2.386,0;2.1867,2.5228,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;

Duplicates DB09273

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09273.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09273.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09273.sdf

Formula	C₁₁H₁₄N₄O₄
MW	266.26
InChIKey	HWXIGFIVGWUZAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	-1.1934
PSA	80.28
MR	66.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.32228
PM7_Total_Energy_ev	-3465.46351
PM7_Electronic_Energy_ev	-23162.49793
PM7_Dipole_Debye	4.75941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	266.9
PM7_COSMO_Volue_cubic_ang	291.23
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-4.715
PM7_Electronigativity_ev	4.715
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	2.5832239135486867
OPENEYE_Name	7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethyl-purine-2,6-dione
SMILES	c1nc2c(n1CC3OCCO3)c(=O)n(c(=O)n2C)C
Canonical_SMILES	Cn1c(=O)n(C)c2c(c1=O)n(cn2)CC1OCCO1
InChI	1/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
InChI_3D	1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
AuxInfo	1/0/N:9,10,6,7,11,1,8,2,3,4,5,12,14,15,13,16,17,18,19/E:(3,4)(18,19)/rA:33nCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;;;;s8;d1s3;s1s2s11;s3s5s9;s4s5s10;d4;d5;s6s8;s7s8;s1;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.761,3.6236,0;4.2596,2.7568,0;2.6757,2.4185,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;2.7817,3.4145,0;3.5935,2.0105,0;2.9178,-1.0115,0;3.6065,4.0992,0;4.2179,3.8266,0;4.664,3.0508,0;4.595,2.386,0;2.1867,2.5228,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;2.6104,.5996,0;1.6593,.9087,0;
Duplicates	DB09273
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09273.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09273.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09273.sdf