CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02754 (3024)

Formula C₁₉H₂₅N₅O₃

MW 371.44

InChIKey TUOSCZDRWRYPRS-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.4064

PSA 97.31

MR 104.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.08452

PM7_Total_Energy_ev -4486.70634

PM7_Electronic_Energy_ev -38531.59741

PM7_Dipole_Debye 1.95629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 375.24

PM7_COSMO_Volue_cubic_ang 454.03

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.4927830559137263

OPENEYE_Name 9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine

SMILES c1c(cc(c(c1OC)OC)OC)Cc2nc3c(n2CCCC)ncnc3N

Canonical_SMILES CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N

InChI 1/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)/f/h20H2

InChI_3D 1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)

AuxInfo 1/1/N:12,13,14,15,17,18,19,1,2,16,3,4,6,7,11,5,8,10,9,24,21,20,22,23,25,26,27/E:(2,3)(8,9)(13,14)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1;d2;d6s7;d5;s5;;;;;;s4s11;s12;s17;s18;d3s9;s3d10;s5d11;s9s11s19;s10;s6s13;s7s14;s8s15;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:4.9152,-.1439,0;4.9154,-1.8789,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;5.9204,-.1438,0;5.9206,-1.8788,0;6.4282,-1.0113,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;5.9152,1.5882,0;7.418,-2.7492,0;7.9281,-.1452,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.4178,.7237,0;6.418,-2.7463,0;7.4282,-1.0112,0;4.6646,.2888,0;4.6647,-2.3115,0;-1.3007,-1.7643,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;5.483,1.3369,0;6.3475,1.8395,0;5.6639,2.0205,0;7.4195,-2.2492,0;7.4166,-3.2492,0;7.918,-2.7506,0;7.4951,.1048,0;8.3612,-.3951,0;8.1781,.2879,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB02754

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02754.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02754.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02754.sdf

Formula	C₁₉H₂₅N₅O₃
MW	371.44
InChIKey	TUOSCZDRWRYPRS-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.4064
PSA	97.31
MR	104.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.08452
PM7_Total_Energy_ev	-4486.70634
PM7_Electronic_Energy_ev	-38531.59741
PM7_Dipole_Debye	1.95629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	375.24
PM7_COSMO_Volue_cubic_ang	454.03
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.4927830559137263
OPENEYE_Name	9-butyl-8-[(3,4,5-trimethoxyphenyl)methyl]purin-6-amine
SMILES	c1c(cc(c(c1OC)OC)OC)Cc2nc3c(n2CCCC)ncnc3N
Canonical_SMILES	CCCCn1c(Cc2cc(OC)c(c(c2)OC)OC)nc2c1ncnc2N
InChI	1/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)/f/h20H2
InChI_3D	1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
AuxInfo	1/1/N:12,13,14,15,17,18,19,1,2,16,3,4,6,7,11,5,8,10,9,24,21,20,22,23,25,26,27/E:(2,3)(8,9)(13,14)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;s1;d2;d6s7;d5;s5;;;;;;s4s11;s12;s17;s18;d3s9;s3d10;s5d11;s9s11s19;s10;s6s13;s7s14;s8s15;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s24;/rC:4.9152,-.1439,0;4.9154,-1.8789,0;-.868,-1.5137,0;4.4178,-1.0114,0;.868,-.5079,0;5.9204,-.1438,0;5.9206,-1.8788,0;6.4282,-1.0113,0;.868,-1.515,0;;2.4178,-1.0115,0;3.0617,-5.6306,0;5.9152,1.5882,0;7.418,-2.7492,0;7.9281,-.1452,0;3.4178,-1.0114,0;2.7527,-4.6795,0;2.4437,-3.7284,0;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;6.4178,.7237,0;6.418,-2.7463,0;7.4282,-1.0112,0;4.6646,.2888,0;4.6647,-2.3115,0;-1.3007,-1.7643,0;3.5372,-5.4761,0;2.5861,-5.7851,0;3.2162,-6.1061,0;5.483,1.3369,0;6.3475,1.8395,0;5.6639,2.0205,0;7.4195,-2.2492,0;7.4166,-3.2492,0;7.918,-2.7506,0;7.4951,.1048,0;8.3612,-.3951,0;8.1781,.2879,0;3.4178,-1.5114,0;3.4178,-.5114,0;2.2772,-4.834,0;3.2282,-4.525,0;1.9682,-3.8829,0;2.9193,-3.574,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB02754
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02754.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02754.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02754.sdf