CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13592_p7 (11361)

Formula C₁₃H₂₂N₅O₂

MW 280.35

InChIKey AWKLBIOQCIORSB-WEQDOUSKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

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 0.19

logP -1.6416

PSA 66.26

MR 80.2277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.16577

PM7_Total_Energy_ev -3409.31703

PM7_Electronic_Energy_ev -26467.62639

PM7_Dipole_Debye 12.46732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.062

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 291.52

PM7_COSMO_Volue_cubic_ang 344.78

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 12.062

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -7.874

PM7_Electronigativity_ev 7.874

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 7.402086437440306

OPENEYE_Name 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl-diethyl-ammonium

SMILES c1nc2c(n1CC[NH+](CC)CC)c(=O)n(c(=O)n2C)C

Canonical_SMILES CC[NH+](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/p+1/fC13H22N5O2/h17H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.8509,3.2743,0;3.3711,4.5583,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8019,2.9653,0;3.062,3.6073,0;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;.6963,2.7988,0;1.0054,3.7499,0;.3753,3.4289,0;2.8955,4.7129,0;3.8466,4.4038,0;3.5256,5.0339,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.6593,.9087,0;2.6104,.5996,0;1.9564,3.4408,0;1.6474,2.4898,0;2.5865,3.7618,0;3.5375,3.4528,0;1.9684,1.8597,0;2.9194,1.5507,0;3.2285,2.5017,0;

Duplicates DB13592_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p7.sdf

Formula	C₁₃H₂₂N₅O₂
MW	280.35
InChIKey	AWKLBIOQCIORSB-WEQDOUSKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
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	0.19
logP	-1.6416
PSA	66.26
MR	80.2277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.16577
PM7_Total_Energy_ev	-3409.31703
PM7_Electronic_Energy_ev	-26467.62639
PM7_Dipole_Debye	12.46732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.062
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	291.52
PM7_COSMO_Volue_cubic_ang	344.78
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	12.062
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-7.874
PM7_Electronigativity_ev	7.874
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	7.402086437440306
OPENEYE_Name	2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)ethyl-diethyl-ammonium
SMILES	c1nc2c(n1CC[NH+](CC)CC)c(=O)n(c(=O)n2C)C
Canonical_SMILES	CC[NH+](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/p+1/fC13H22N5O2/h17H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:42nCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.8509,3.2743,0;3.3711,4.5583,0;-.0006,-3.0116,0;-1.7355,-.0104,0;2.1349,.7541,0;1.8019,2.9653,0;3.062,3.6073,0;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;.6963,2.7988,0;1.0054,3.7499,0;.3753,3.4289,0;2.8955,4.7129,0;3.8466,4.4038,0;3.5256,5.0339,0;-.5006,-3.0113,0;.4994,-3.0119,0;-.0008,-3.5116,0;-1.9842,-.4442,0;-1.4867,.4233,0;-2.1692,.2383,0;1.6593,.9087,0;2.6104,.5996,0;1.9564,3.4408,0;1.6474,2.4898,0;2.5865,3.7618,0;3.5375,3.4528,0;1.9684,1.8597,0;2.9194,1.5507,0;3.2285,2.5017,0;
Duplicates	DB13592_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13592_p7.sdf