CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13592_p0 (11360)

Formula C₁₃H₂₁N₅O₂

MW 279.34

InChIKey AWKLBIOQCIORSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP -0.2245

PSA 65.06

MR 78.97

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.60052

PM7_Total_Energy_ev -3401.72448

PM7_Electronic_Energy_ev -25007.71414

PM7_Dipole_Debye 4.26853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 307.09

PM7_COSMO_Volue_cubic_ang 344.09

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.5663127411998596

OPENEYE_Name 7-[2-(diethylamino)ethyl]-1,3-dimethyl-purine-2,6-dione

SMILES c1nc2c(n1CCN(CC)CC)c(=O)n(c(=O)n2C)C

Canonical_SMILES CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)CC

InChI 1/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

InChI_3D 1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

AuxInfo 1/0/N:6,7,8,9,11,12,13,10,1,2,3,4,5,14,16,17,18,15,19,20/E:(1,2)(5,6)/rA:41nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s6;s7;s10;d1s3;s1s2s10;s3s5s8;s4s5s9;s11s12s13;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.4147,4.1426,0;4.7093,3.072,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.0838,3.3994,0;3.7311,2.8641,0;2.4439,1.7052,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7863,4.4771,0;1.0432,3.808,0;1.0802,4.5142,0;4.8132,2.5829,0;4.6053,3.5611,0;5.1983,3.1759,0;-.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;2.4554,3.734,0;1.7123,3.0649,0;3.835,2.375,0;3.6272,3.3532,0;1.9684,1.8597,0;2.9194,1.5507,0;

Duplicates DB13592_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p0.sdf

Formula	C₁₃H₂₁N₅O₂
MW	279.34
InChIKey	AWKLBIOQCIORSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	-0.2245
PSA	65.06
MR	78.97
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.60052
PM7_Total_Energy_ev	-3401.72448
PM7_Electronic_Energy_ev	-25007.71414
PM7_Dipole_Debye	4.26853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	307.09
PM7_COSMO_Volue_cubic_ang	344.09
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.5663127411998596
OPENEYE_Name	7-[2-(diethylamino)ethyl]-1,3-dimethyl-purine-2,6-dione
SMILES	c1nc2c(n1CCN(CC)CC)c(=O)n(c(=O)n2C)C
Canonical_SMILES	CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)CC
InChI	1/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
InChI_3D	1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
AuxInfo	1/0/N:6,7,8,9,11,12,13,10,1,2,3,4,5,14,16,17,18,15,19,20/E:(1,2)(5,6)/rA:41nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s6;s7;s10;d1s3;s1s2s10;s3s5s8;s4s5s9;s11s12s13;d4;d5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.4147,4.1426,0;4.7093,3.072,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;2.0838,3.3994,0;3.7311,2.8641,0;2.4439,1.7052,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;2.753,2.6562,0;0,1,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7863,4.4771,0;1.0432,3.808,0;1.0802,4.5142,0;4.8132,2.5829,0;4.6053,3.5611,0;5.1983,3.1759,0;-.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;2.4554,3.734,0;1.7123,3.0649,0;3.835,2.375,0;3.6272,3.3532,0;1.9684,1.8597,0;2.9194,1.5507,0;
Duplicates	DB13592_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p0.sdf