CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187670 (2529590)

Formula C₂₈H₂₈N₆O₅

MW 528.57

InChIKey DGULUKAMEPRONF-GEGNUNMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.95

logP 2.207

PSA 154.65

MR 142.686

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.14509

PM7_Total_Energy_ev -6407.933

PM7_Electronic_Energy_ev -55415.04568

PM7_Dipole_Debye 6.66596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 538.93

PM7_COSMO_Volue_cubic_ang 616.24

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -4.847

PM7_Electronigativity_ev 4.847

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 3.1307847814498935

OPENEYE_Name ~{N}-[5-[4-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]phenyl]pent-4-ynyl]benzamide

SMILES C(#CCCCNC(=O)c1ccccc1)c2ccc(cc2)Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2Nc1ccc(cc1)C#CCCCNC(=O)c1ccccc1

InChI 1/C28H28N6O5/c35-15-21-23(36)24(37)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-20-12-10-18(11-13-20)7-3-2-6-14-29-27(38)19-8-4-1-5-9-19/h1,4-5,8-13,16-17,21,23-24,28,35-37H,2,6,14-15H2,(H,29,38)(H,30,31,33)/f/h29,33H

InChI_3D 1S/C28H28N6O5/c35-15-21-23(36)24(37)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-20-12-10-18(11-13-20)7-3-2-6-14-29-27(38)19-8-4-1-5-9-19/h1,4-5,8-13,16-17,21,23-24,28,35-37H,2,6,14-15H2,(H,29,38)(H,30,31,33)/t21-,23-,24-,28-/m1/s1

AuxInfo 1/1/N:3,25,2,4,5,27,1,8,9,6,7,10,11,28,26,12,13,14,15,17,23,16,21,22,19,18,20,24,34,30,29,31,33,32,39,37,38,35,36/E:(4,5)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;;s1s6d7;d8s9;;s10d11;d16;s16;s15;;s21;s21;s22;s2;s23;s25;s27;d12s18;s12d19;d13s16;s13s18s24;s17s19;s20s28;d20;s23s24;s21;s22;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;s37;s38;s39;/rC:-3.4731,3.0052,0;-4.3391,3.5052,0;-10.4103,8.0104,0;-10.4132,7.0104,0;-9.5457,8.5129,0;-2.61,1.5052,0;-1.7425,3.0077,0;-9.5427,6.5078,0;-8.6752,8.0103,0;-1.7395,1.0026,0;-.872,2.5051,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6071,2.5052,0;-8.6693,7.0052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-7.8032,6.5052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-5.2052,4.0052,0;-.6605,-3.6225,0;-6.0712,4.5052,0;-6.9372,5.0052,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-7.8032,5.5052,0;-6.9372,7.0052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-10.8433,8.2604,0;-10.8466,6.761,0;-9.5464,9.0129,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-9.5442,6.0078,0;-8.2429,8.2616,0;-1.7409,.5026,0;-.4397,2.7564,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-4.9552,4.4382,0;-5.4552,3.5722,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-5.8212,4.9382,0;-6.3212,4.0722,0;-6.6872,5.4382,0;-7.1872,4.5722,0;.433,1.25,0;-8.2362,5.2552,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5187670

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187670.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187670.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187670.sdf

Formula	C₂₈H₂₈N₆O₅
MW	528.57
InChIKey	DGULUKAMEPRONF-GEGNUNMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.95
logP	2.207
PSA	154.65
MR	142.686
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.14509
PM7_Total_Energy_ev	-6407.933
PM7_Electronic_Energy_ev	-55415.04568
PM7_Dipole_Debye	6.66596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	538.93
PM7_COSMO_Volue_cubic_ang	616.24
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-4.847
PM7_Electronigativity_ev	4.847
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	3.1307847814498935
OPENEYE_Name	~{N}-[5-[4-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]phenyl]pent-4-ynyl]benzamide
SMILES	C(#CCCCNC(=O)c1ccccc1)c2ccc(cc2)Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2Nc1ccc(cc1)C#CCCCNC(=O)c1ccccc1
InChI	1/C28H28N6O5/c35-15-21-23(36)24(37)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-20-12-10-18(11-13-20)7-3-2-6-14-29-27(38)19-8-4-1-5-9-19/h1,4-5,8-13,16-17,21,23-24,28,35-37H,2,6,14-15H2,(H,29,38)(H,30,31,33)/f/h29,33H
InChI_3D	1S/C28H28N6O5/c35-15-21-23(36)24(37)28(39-21)34-17-32-22-25(30-16-31-26(22)34)33-20-12-10-18(11-13-20)7-3-2-6-14-29-27(38)19-8-4-1-5-9-19/h1,4-5,8-13,16-17,21,23-24,28,35-37H,2,6,14-15H2,(H,29,38)(H,30,31,33)/t21-,23-,24-,28-/m1/s1
AuxInfo	1/1/N:3,25,2,4,5,27,1,8,9,6,7,10,11,28,26,12,13,14,15,17,23,16,21,22,19,18,20,24,34,30,29,31,33,32,39,37,38,35,36/E:(4,5)(8,9)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;;;s1s6d7;d8s9;;s10d11;d16;s16;s15;;s21;s21;s22;s2;s23;s25;s27;d12s18;s12d19;d13s16;s13s18s24;s17s19;s20s28;d20;s23s24;s21;s22;s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;s34;s37;s38;s39;/rC:-3.4731,3.0052,0;-4.3391,3.5052,0;-10.4103,8.0104,0;-10.4132,7.0104,0;-9.5457,8.5129,0;-2.61,1.5052,0;-1.7425,3.0077,0;-9.5427,6.5078,0;-8.6752,8.0103,0;-1.7395,1.0026,0;-.872,2.5051,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.6071,2.5052,0;-8.6693,7.0052,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-7.8032,6.5052,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-5.2052,4.0052,0;-.6605,-3.6225,0;-6.0712,4.5052,0;-6.9372,5.0052,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-7.8032,5.5052,0;-6.9372,7.0052,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-10.8433,8.2604,0;-10.8466,6.761,0;-9.5464,9.0129,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-9.5442,6.0078,0;-8.2429,8.2616,0;-1.7409,.5026,0;-.4397,2.7564,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-4.9552,4.4382,0;-5.4552,3.5722,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-5.8212,4.9382,0;-6.3212,4.0722,0;-6.6872,5.4382,0;-7.1872,4.5722,0;.433,1.25,0;-8.2362,5.2552,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5187670
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187670.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187670.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187670.sdf