CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04770 (5102)

Formula C₁₉H₂₅N₅O₂

MW 355.44

InChIKey HGADNQLEUZSUEJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.242

PSA 85.09

MR 102.067

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.69981

PM7_Total_Energy_ev -4191.84466

PM7_Electronic_Energy_ev -34300.28702

PM7_Dipole_Debye 2.60772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 396.52

PM7_COSMO_Volue_cubic_ang 444.03

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.283617412905543

OPENEYE_Name (2~{R})-2-[(6-benzyloxy-9-isopropyl-purin-2-yl)amino]butan-1-ol

SMILES c1ccc(cc1)COc2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C

Canonical_SMILES CC[C@@H](Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO

InChI 1/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1

AuxInfo 1/1/N:12,13,14,16,1,2,3,4,5,17,15,6,18,7,19,8,9,10,11,20,24,21,22,23,25,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;s7;s12;;s13s14;s16s17;d6s8;s9d11;d10s11;s6s9s18;s11s19;s17;s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;/rC:3.4731,3.0052,0;2.6085,3.5077,0;3.476,2.0052,0;1.738,3.0051,0;2.6055,1.5026,0;2.4178,-1.0115,0;1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.3665,-3.4907,0;-3.249,-1.892,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;0,1,0;3.9061,3.2552,0;2.6092,4.0077,0;3.9094,1.7558,0;1.3057,3.2564,0;2.607,1.0026,0;2.9178,-1.0115,0;-4.68,-3.3761,0;-3.8132,-3.8749,0;-4.496,-4.0589,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-2.3816,-2.8908,0;-2.5021,.2741,0;

Duplicates DB04770

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04770.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04770.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04770.sdf

Formula	C₁₉H₂₅N₅O₂
MW	355.44
InChIKey	HGADNQLEUZSUEJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.242
PSA	85.09
MR	102.067
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.69981
PM7_Total_Energy_ev	-4191.84466
PM7_Electronic_Energy_ev	-34300.28702
PM7_Dipole_Debye	2.60772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	396.52
PM7_COSMO_Volue_cubic_ang	444.03
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.283617412905543
OPENEYE_Name	(2~{R})-2-[(6-benzyloxy-9-isopropyl-purin-2-yl)amino]butan-1-ol
SMILES	c1ccc(cc1)COc2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C
Canonical_SMILES	CC[C@@H](Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
InChI	1/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
AuxInfo	1/1/N:12,13,14,16,1,2,3,4,5,17,15,6,18,7,19,8,9,10,11,20,24,21,22,23,25,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;s7;s12;;s13s14;s16s17;d6s8;s9d11;d10s11;s6s9s18;s11s19;s17;s10s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s24;s25;/rC:3.4731,3.0052,0;2.6085,3.5077,0;3.476,2.0052,0;1.738,3.0051,0;2.6055,1.5026,0;2.4178,-1.0115,0;1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.2466,-3.6255,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-3.7478,-2.7588,0;-2.7503,-1.0253,0;2.3665,-3.4907,0;-3.249,-1.892,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;0,1,0;3.9061,3.2552,0;2.6092,4.0077,0;3.9094,1.7558,0;1.3057,3.2564,0;2.607,1.0026,0;2.9178,-1.0115,0;-4.68,-3.3761,0;-3.8132,-3.8749,0;-4.496,-4.0589,0;1.5699,-4.2752,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;3.7931,-3.0272,0;.616,1.933,0;1.116,1.067,0;-4.1812,-2.5094,0;-3.3145,-3.0082,0;-3.1836,-.7759,0;-2.3169,-1.2747,0;2.521,-3.9662,0;-3.6824,-1.6426,0;-2.3816,-2.8908,0;-2.5021,.2741,0;
Duplicates	DB04770
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04770.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04770.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04770.sdf