CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03663 (3951)

Formula C₁₀H₁₃N₅O₂

MW 235.25

InChIKey BEXUQVHWMLPYKY-XLPACQNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 1.1202

PSA 106.78

MR 62.0081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.49958

PM7_Total_Energy_ev -2924.10538

PM7_Electronic_Energy_ev -18086.11697

PM7_Dipole_Debye 5.19442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 261.96

PM7_COSMO_Volue_cubic_ang 270

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.782864318566933

OPENEYE_Name 1-[(2-amino-7~{H}-purin-6-yl)oxy]-3-methyl-butan-2-one

SMILES c1nc2c([nH]1)c(nc(n2)N)OCC(=O)C(C)C

Canonical_SMILES O=C(C(C)C)COc1nc(N)nc2c1[nH]cn2

InChI 1/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/f/h12H,11H2

InChI_3D 1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)

AuxInfo 1/1/N:7,8,9,1,10,6,2,3,4,5,15,14,11,12,13,16,17/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6;s6s7s8;d1s3;s3d5;d4s5;s1s2;s5;d6;s4s9;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s14;s15;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7321,2,0;-2.7321,3,0;-1.7321,4,0;-.866,1.5,0;-1.7321,3,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;-2.5981,1.5,0;0,1,0;2.9178,-1.0115,0;-2.7321,3.5,0;-3.2321,3,0;-2.7321,2.5,0;-1.2321,4,0;-2.2321,4,0;-1.7321,4.5,0;-.616,1.933,0;-1.116,1.067,0;-1.2321,3,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates DB03663

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03663.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03663.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03663.sdf

Formula	C₁₀H₁₃N₅O₂
MW	235.25
InChIKey	BEXUQVHWMLPYKY-XLPACQNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	1.1202
PSA	106.78
MR	62.0081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.49958
PM7_Total_Energy_ev	-2924.10538
PM7_Electronic_Energy_ev	-18086.11697
PM7_Dipole_Debye	5.19442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	261.96
PM7_COSMO_Volue_cubic_ang	270
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.782864318566933
OPENEYE_Name	1-[(2-amino-7~{H}-purin-6-yl)oxy]-3-methyl-butan-2-one
SMILES	c1nc2c([nH]1)c(nc(n2)N)OCC(=O)C(C)C
Canonical_SMILES	O=C(C(C)C)COc1nc(N)nc2c1[nH]cn2
InChI	1/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)/f/h12H,11H2
InChI_3D	1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
AuxInfo	1/1/N:7,8,9,1,10,6,2,3,4,5,15,14,11,12,13,16,17/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:;d2;s2;;;;;s6;s6s7s8;d1s3;s3d5;d4s5;s1s2;s5;d6;s4s9;s1;s7;s7;s7;s8;s8;s8;s9;s9;s10;s14;s15;s15;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-1.7321,2,0;-2.7321,3,0;-1.7321,4,0;-.866,1.5,0;-1.7321,3,0;1.8258,-1.8263,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;-1.7333,-2.0149,0;-2.5981,1.5,0;0,1,0;2.9178,-1.0115,0;-2.7321,3.5,0;-3.2321,3,0;-2.7321,2.5,0;-1.2321,4,0;-2.2321,4,0;-1.7321,4.5,0;-.616,1.933,0;-1.116,1.067,0;-1.2321,3,0;1.9803,.2786,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	DB03663
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03663.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03663.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03663.sdf