CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105576 (5774)

Formula C₂₀H₂₈N₆O₇P₂

MW 526.42

InChIKey QODSLTYMDNUZDN-PVYZOVKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.44

logP 3.0246

PSA 222.57

MR 130.143

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.10397

PM7_Total_Energy_ev -6373.19947

PM7_Electronic_Energy_ev -58407.31053

PM7_Dipole_Debye 4.19376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 453.58

PM7_COSMO_Volue_cubic_ang 577.52

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.43012385786802

OPENEYE_Name [4-[(6-anilino-9-cyclopentyl-purin-2-yl)amino]-1-hydroxy-1-phosphono-butyl]phosphonic acid

SMILES c1ccc(cc1)Nc2c3c(nc(n2)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)n(cn3)C4CCCC4

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(CCCNc1nc(Nc2ccccc2)c2c(n1)n(cn2)C1CCCC1)O)O

InChI 1/C20H28N6O7P2/c27-20(34(28,29)30,35(31,32)33)11-6-12-21-19-24-17(23-14-7-2-1-3-8-14)16-18(25-19)26(13-22-16)15-9-4-5-10-15/h1-3,7-8,13,15,27H,4-6,9-12H2,(H2,28,29,30)(H2,31,32,33)(H2,21,23,24,25)/f/h21,23,28-29,31-32H

InChI_3D 1S/C20H28N6O7P2/c27-20(34(28,29)30,35(31,32)33)11-6-12-21-19-24-17(23-14-7-2-1-3-8-14)16-18(25-19)26(13-22-16)15-9-4-5-10-15/h1-3,7-8,13,15,27H,4-6,9-12H2,(H2,28,29,30)(H2,31,32,33)(H2,21,23,24,25)

AuxInfo 1/1/N:1,2,3,12,13,17,4,5,14,15,18,19,6,8,16,7,10,9,11,20,26,21,25,23,22,24,29,27,30,31,28,32,33,34,35/E:(2,3)(4,5)(7,8)(9,10)(28,29,30,31,32,33)(34,35)/gE:(1,2)/F:1,2,3,12,13,17,4,5,14,15,18,19,6,8,16,7,10,9,11,20,26,21,25,23,22,24,29,30,31,27,32,33,28,34,35/E:(2,3)(4,5)(7,8)(9,10)(28,29,31,32)(30,33)(34,35)/rA:63nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14s15;;s17;s17;s18;d6s7;s9d11;d10s11;s6s9s16;s8s10;s11s19;;;s20;;;;;s20d27s30s31;s20d28s32s33;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s25;s26;s29;s30;s31;s32;s33;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-1.7305,-4.0149,0;-1.7291,-5.0149,0;-1.7319,-3.0149,0;-1.7277,-6.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-2.7263,-7.0163,0;-2.7263,-7.0163,0;-.7277,-6.0135,0;-2.7291,-5.0163,0;-3.7277,-6.0177,0;-.7263,-7.0135,0;-1.7249,-8.0149,0;-2.7277,-6.0163,0;-1.7263,-7.0149,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;.433,1.25,0;-2.1667,-1.7655,0;-.4783,-5.5801,0;-3.1625,-4.7669,0;-3.9771,-6.4511,0;-.4757,-7.4462,0;-2.1576,-8.2655,0;

Duplicates CHEMBL105576

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105576.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105576.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105576.sdf

Formula	C₂₀H₂₈N₆O₇P₂
MW	526.42
InChIKey	QODSLTYMDNUZDN-PVYZOVKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.44
logP	3.0246
PSA	222.57
MR	130.143
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.10397
PM7_Total_Energy_ev	-6373.19947
PM7_Electronic_Energy_ev	-58407.31053
PM7_Dipole_Debye	4.19376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	453.58
PM7_COSMO_Volue_cubic_ang	577.52
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.43012385786802
OPENEYE_Name	[4-[(6-anilino-9-cyclopentyl-purin-2-yl)amino]-1-hydroxy-1-phosphono-butyl]phosphonic acid
SMILES	c1ccc(cc1)Nc2c3c(nc(n2)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)n(cn3)C4CCCC4
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(CCCNc1nc(Nc2ccccc2)c2c(n1)n(cn2)C1CCCC1)O)O
InChI	1/C20H28N6O7P2/c27-20(34(28,29)30,35(31,32)33)11-6-12-21-19-24-17(23-14-7-2-1-3-8-14)16-18(25-19)26(13-22-16)15-9-4-5-10-15/h1-3,7-8,13,15,27H,4-6,9-12H2,(H2,28,29,30)(H2,31,32,33)(H2,21,23,24,25)/f/h21,23,28-29,31-32H
InChI_3D	1S/C20H28N6O7P2/c27-20(34(28,29)30,35(31,32)33)11-6-12-21-19-24-17(23-14-7-2-1-3-8-14)16-18(25-19)26(13-22-16)15-9-4-5-10-15/h1-3,7-8,13,15,27H,4-6,9-12H2,(H2,28,29,30)(H2,31,32,33)(H2,21,23,24,25)
AuxInfo	1/1/N:1,2,3,12,13,17,4,5,14,15,18,19,6,8,16,7,10,9,11,20,26,21,25,23,22,24,29,27,30,31,28,32,33,34,35/E:(2,3)(4,5)(7,8)(9,10)(28,29,30,31,32,33)(34,35)/gE:(1,2)/F:1,2,3,12,13,17,4,5,14,15,18,19,6,8,16,7,10,9,11,20,26,21,25,23,22,24,29,30,31,27,32,33,28,34,35/E:(2,3)(4,5)(7,8)(9,10)(28,29,31,32)(30,33)(34,35)/rA:63nCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d7;s7;;;s12;s12;s13;s14s15;;s17;s17;s18;d6s7;s9d11;d10s11;s6s9s16;s8s10;s11s19;;;s20;;;;;s20d27s30s31;s20d28s32s33;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s25;s26;s29;s30;s31;s32;s33;/rC:-2.6071,2.5052,0;-2.61,1.5052,0;-1.7425,3.0077,0;-1.7395,1.0026,0;-.872,2.5051,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;.868,-1.515,0;;-.868,-1.5137,0;1.2838,-4.6925,0;2.1981,-5.1015,0;1.3879,-3.6966,0;2.8701,-4.3549,0;2.3665,-3.4907,0;-1.7305,-4.0149,0;-1.7291,-5.0149,0;-1.7319,-3.0149,0;-1.7277,-6.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-2.7263,-7.0163,0;-2.7263,-7.0163,0;-.7277,-6.0135,0;-2.7291,-5.0163,0;-3.7277,-6.0177,0;-.7263,-7.0135,0;-1.7249,-8.0149,0;-2.7277,-6.0163,0;-1.7263,-7.0149,0;-3.0401,2.7552,0;-3.0434,1.2558,0;-1.7432,3.5077,0;-1.7409,.5026,0;-.4397,2.7564,0;2.9178,-1.0115,0;1.1288,-5.1679,0;.7947,-4.5885,0;2.6025,-5.3956,0;1.9477,-5.5342,0;.8879,-3.6964,0;1.3362,-3.1992,0;3.2738,-4.0599,0;3.2052,-4.726,0;2.8229,-3.2864,0;-2.2305,-4.0156,0;-1.2305,-4.0142,0;-1.2291,-5.0142,0;-2.2291,-5.0156,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;.433,1.25,0;-2.1667,-1.7655,0;-.4783,-5.5801,0;-3.1625,-4.7669,0;-3.9771,-6.4511,0;-.4757,-7.4462,0;-2.1576,-8.2655,0;
Duplicates	CHEMBL105576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105576.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105576.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105576.sdf