CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04776 (5108)

Formula C₂₀H₂₈N₆O

MW 368.48

InChIKey YPYWONAECUVKHY-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

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 3.32

logP 3.2994

PSA 79.1

MR 109.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.92587

PM7_Total_Energy_ev -4246.40482

PM7_Electronic_Energy_ev -37637.82555

PM7_Dipole_Debye 2.66656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.077

PM7_LUMO_Energy_ev 0.159

PM7_COSMO_Area_square_ang 399.93

PM7_COSMO_Volue_cubic_ang 472.3

PM7_Electron_Affinity_ev -0.159

PM7_Ionization_Energy_ev 8.077

PM7_Energy_Gap_ev 8.236

PM7_Global_Hardness_ev 4.118

PM7_Global_Softness_ev 0.24283632831471588

PM7_Chemical_Potential_ev -3.959

PM7_Electronigativity_ev 3.959

PM7_Back_Donation_Energy_ev -1.0295

PM7_Electrophilicity_ev 1.9030695726080622

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

SMILES c1ccc(cc1)CN(c2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C)C

Canonical_SMILES CC[C@@H](Nc1nc(N(Cc2ccccc2)C)c2c(n1)n(cn2)C(C)C)CO

InChI 1/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1

AuxInfo 1/1/N:12,13,14,15,17,1,2,3,4,5,16,18,6,19,7,20,8,10,9,11,21,25,23,22,26,24,27/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;;s7;s12;;s13s14;s17s18;d6s8;s9d11;d10s11;s6s9s19;s11s20;s10s15s16;s18;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s27;/rC:-3.4731,3.0052,0;-3.476,2.0052,0;-2.6085,3.5077,0;-2.6055,1.5026,0;-1.738,3.0051,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3809,-3.3936,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-.866,1.5,0;-3.3809,-3.3922,0;-1.3809,-3.3894,0;2.3665,-3.4907,0;-2.3809,-3.3908,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.3823,-2.3908,0;0,1,0;-1.3795,-4.3894,0;-3.9061,3.2552,0;-3.9094,1.7558,0;-2.6092,4.0077,0;-2.607,1.0026,0;-1.3057,3.2564,0;2.9178,-1.0115,0;-4.3802,-3.8936,0;-4.3816,-2.8936,0;-4.8809,-3.3943,0;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;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-1.116,1.067,0;-.616,1.933,0;-3.3802,-3.8922,0;-3.3816,-2.8922,0;-.8809,-3.3887,0;-1.3816,-2.8894,0;2.521,-3.9662,0;-2.3802,-3.8908,0;-2.8157,-2.1414,0;-.9462,-4.6388,0;

Duplicates DB04776

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04776.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04776.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04776.sdf

Formula	C₂₀H₂₈N₆O
MW	368.48
InChIKey	YPYWONAECUVKHY-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
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	3.32
logP	3.2994
PSA	79.1
MR	109.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.92587
PM7_Total_Energy_ev	-4246.40482
PM7_Electronic_Energy_ev	-37637.82555
PM7_Dipole_Debye	2.66656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.077
PM7_LUMO_Energy_ev	0.159
PM7_COSMO_Area_square_ang	399.93
PM7_COSMO_Volue_cubic_ang	472.3
PM7_Electron_Affinity_ev	-0.159
PM7_Ionization_Energy_ev	8.077
PM7_Energy_Gap_ev	8.236
PM7_Global_Hardness_ev	4.118
PM7_Global_Softness_ev	0.24283632831471588
PM7_Chemical_Potential_ev	-3.959
PM7_Electronigativity_ev	3.959
PM7_Back_Donation_Energy_ev	-1.0295
PM7_Electrophilicity_ev	1.9030695726080622
OPENEYE_Name	(2~{R})-2-[[6-[benzyl(methyl)amino]-9-isopropyl-purin-2-yl]amino]butan-1-ol
SMILES	c1ccc(cc1)CN(c2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C)C
Canonical_SMILES	CC[C@@H](Nc1nc(N(Cc2ccccc2)C)c2c(n1)n(cn2)C(C)C)CO
InChI	1/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
AuxInfo	1/1/N:12,13,14,15,17,1,2,3,4,5,16,18,6,19,7,20,8,10,9,11,21,25,23,22,26,24,27/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;;s7;s12;;s13s14;s17s18;d6s8;s9d11;d10s11;s6s9s19;s11s20;s10s15s16;s18;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s25;s27;/rC:-3.4731,3.0052,0;-3.476,2.0052,0;-2.6085,3.5077,0;-2.6055,1.5026,0;-1.738,3.0051,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-4.3809,-3.3936,0;1.4154,-3.7996,0;3.3176,-3.1817,0;.866,1.5,0;-.866,1.5,0;-3.3809,-3.3922,0;-1.3809,-3.3894,0;2.3665,-3.4907,0;-2.3809,-3.3908,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-2.3823,-2.3908,0;0,1,0;-1.3795,-4.3894,0;-3.9061,3.2552,0;-3.9094,1.7558,0;-2.6092,4.0077,0;-2.607,1.0026,0;-1.3057,3.2564,0;2.9178,-1.0115,0;-4.3802,-3.8936,0;-4.3816,-2.8936,0;-4.8809,-3.3943,0;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;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-1.116,1.067,0;-.616,1.933,0;-3.3802,-3.8922,0;-3.3816,-2.8922,0;-.8809,-3.3887,0;-1.3816,-2.8894,0;2.521,-3.9662,0;-2.3802,-3.8908,0;-2.8157,-2.1414,0;-.9462,-4.6388,0;
Duplicates	DB04776
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04776.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04776.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04776.sdf