CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08053 (7583)

Formula C₁₇H₁₉N₅O₂

MW 325.37

InChIKey ITOYZJGFTNTKKR-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.3989

PSA 88.08

MR 91.7164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.24314

PM7_Total_Energy_ev -3863.3946

PM7_Electronic_Energy_ev -29777.32717

PM7_Dipole_Debye 4.68572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 341.49

PM7_COSMO_Volue_cubic_ang 377.91

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -4.4785

PM7_Electronigativity_ev 4.4785

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 2.454051419307476

OPENEYE_Name 1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

SMILES c1cc(c(cc1c2c3c(ncnc3N)n(n2)C4CCC4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nn(c2c1c(N)ncn2)C1CCC1

InChI 1/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)/f/h18H2

InChI_3D 1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)

AuxInfo 1/1/N:16,17,12,13,14,1,2,3,4,6,15,7,8,5,9,11,10,22,19,18,20,21,23,24/E:(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;s5s6;d5;s5;;s12;s12;s13s14;;;d4s10;s4d11;d9;s10s15s20;s11;s7s16;s8s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s22;s22;/rC:3.1127,.9634,0;3.4259,1.9132,0;1.4633,1.5022,0;-.868,-1.5137,0;.868,-.5079,0;2.1348,.7541,0;2.7544,2.6612,0;1.7697,2.4595,0;1.8258,-.1969,0;.868,-1.515,0;;1.4927,-4.0374,0;1.1837,-3.0863,0;2.4437,-3.7284,0;2.1348,-2.7774,0;4.0467,3.8144,0;1.4121,4.1542,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1.75,0;3.0677,3.6109,0;1.1017,3.2036,0;3.4467,.5914,0;3.9153,2.0157,0;.9744,1.3975,0;-1.3007,-1.7643,0;1.6472,-4.5129,0;1.0171,-4.1919,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9193,-3.574,0;2.5982,-4.204,0;2.6103,-2.6229,0;4.1485,3.3249,0;3.9449,4.304,0;4.5363,3.9162,0;1.8874,3.999,0;.9368,4.3094,0;1.5673,4.6295,0;-.433,2,0;.433,2,0;

Duplicates DB08053

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08053.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08053.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08053.sdf

Formula	C₁₇H₁₉N₅O₂
MW	325.37
InChIKey	ITOYZJGFTNTKKR-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.3989
PSA	88.08
MR	91.7164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.24314
PM7_Total_Energy_ev	-3863.3946
PM7_Electronic_Energy_ev	-29777.32717
PM7_Dipole_Debye	4.68572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	341.49
PM7_COSMO_Volue_cubic_ang	377.91
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-4.4785
PM7_Electronigativity_ev	4.4785
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	2.454051419307476
OPENEYE_Name	1-cyclobutyl-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	c1cc(c(cc1c2c3c(ncnc3N)n(n2)C4CCC4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nn(c2c1c(N)ncn2)C1CCC1
InChI	1/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)/f/h18H2
InChI_3D	1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
AuxInfo	1/1/N:16,17,12,13,14,1,2,3,4,6,15,7,8,5,9,11,10,22,19,18,20,21,23,24/E:(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s2;s3d7;s5s6;d5;s5;;s12;s12;s13s14;;;d4s10;s4d11;d9;s10s15s20;s11;s7s16;s8s17;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s22;s22;/rC:3.1127,.9634,0;3.4259,1.9132,0;1.4633,1.5022,0;-.868,-1.5137,0;.868,-.5079,0;2.1348,.7541,0;2.7544,2.6612,0;1.7697,2.4595,0;1.8258,-.1969,0;.868,-1.515,0;;1.4927,-4.0374,0;1.1837,-3.0863,0;2.4437,-3.7284,0;2.1348,-2.7774,0;4.0467,3.8144,0;1.4121,4.1542,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1.75,0;3.0677,3.6109,0;1.1017,3.2036,0;3.4467,.5914,0;3.9153,2.0157,0;.9744,1.3975,0;-1.3007,-1.7643,0;1.6472,-4.5129,0;1.0171,-4.1919,0;.7082,-3.2408,0;1.0292,-2.6108,0;2.9193,-3.574,0;2.5982,-4.204,0;2.6103,-2.6229,0;4.1485,3.3249,0;3.9449,4.304,0;4.5363,3.9162,0;1.8874,3.999,0;.9368,4.3094,0;1.5673,4.6295,0;-.433,2,0;.433,2,0;
Duplicates	DB08053
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08053.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08053.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08053.sdf