CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06195 (5706)

Formula C₁₉H₂₆N₆O

MW 354.45

InChIKey BTIHMVBBUGXLCJ-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.3481

PSA 87.89

MR 104.88

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.59833

PM7_Total_Energy_ev -4096.77608

PM7_Electronic_Energy_ev -34064.24038

PM7_Dipole_Debye 1.29687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.172

PM7_LUMO_Energy_ev -0.132

PM7_COSMO_Area_square_ang 400.19

PM7_COSMO_Volue_cubic_ang 448.94

PM7_Electron_Affinity_ev 0.132

PM7_Ionization_Energy_ev 8.172

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.152

PM7_Electronigativity_ev 4.152

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.1441671641791045

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

SMILES c1ccc(cc1)CNc2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C

Canonical_SMILES CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO

InChI 1/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/f/h20,22H

InChI_3D 1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

AuxInfo 1/1/N:12,13,14,16,1,2,3,4,5,15,17,6,18,7,19,8,10,9,11,24,20,25,22,21,23,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;s7;s12;;s13s14;s16s17;d6s8;s9d11;d10s11;s6s9s18;s10s15;s11s19;s17;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;s26;/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;0,1,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;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;-.433,1.25,0;-2.3816,-2.8908,0;-2.5021,.2741,0;

Duplicates DB06195

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06195.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06195.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06195.sdf

Formula	C₁₉H₂₆N₆O
MW	354.45
InChIKey	BTIHMVBBUGXLCJ-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.3481
PSA	87.89
MR	104.88
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.59833
PM7_Total_Energy_ev	-4096.77608
PM7_Electronic_Energy_ev	-34064.24038
PM7_Dipole_Debye	1.29687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.172
PM7_LUMO_Energy_ev	-0.132
PM7_COSMO_Area_square_ang	400.19
PM7_COSMO_Volue_cubic_ang	448.94
PM7_Electron_Affinity_ev	0.132
PM7_Ionization_Energy_ev	8.172
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.152
PM7_Electronigativity_ev	4.152
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.1441671641791045
OPENEYE_Name	(2~{R})-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]butan-1-ol
SMILES	c1ccc(cc1)CNc2c3c(nc(n2)NC(CC)CO)n(cn3)C(C)C
Canonical_SMILES	CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO
InChI	1/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/f/h20,22H
InChI_3D	1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
AuxInfo	1/1/N:12,13,14,16,1,2,3,4,5,15,17,6,18,7,19,8,10,9,11,24,20,25,22,21,23,26/E:(2,3)(6,7)(8,9)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;;;s7;s12;;s13s14;s16s17;d6s8;s9d11;d10s11;s6s9s18;s10s15;s11s19;s17;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;s26;/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;0,1,0;-2.3823,-2.3908,0;-2.2515,-.1586,0;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;-.433,1.25,0;-2.3816,-2.8908,0;-2.5021,.2741,0;
Duplicates	DB06195
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06195.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06195.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06195.sdf