CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187478 (2529397)

Formula C₂₃H₂₉N₅O₆

MW 471.51

InChIKey DKXQAUQBUSRNHS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.86

logP 1.0692

PSA 144.01

MR 121.56

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.36383

PM7_Total_Energy_ev -5917.27864

PM7_Electronic_Energy_ev -54964.67704

PM7_Dipole_Debye 4.71728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 445.63

PM7_COSMO_Volue_cubic_ang 551.24

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 8.268

PM7_Global_Hardness_ev 4.134

PM7_Global_Softness_ev 0.24189646831156264

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.0335

PM7_Electrophilicity_ev 2.5916353410740203

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(1~{R},2~{R})-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol

SMILES c1cc(cc(c1)OC)COC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1OCc1cccc(c1)OC

InChI 1/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/f/h27H

InChI_3D 1S/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1

AuxInfo 1/1/N:21,1,12,2,3,13,14,4,23,22,5,6,7,9,15,16,19,8,17,18,11,10,20,25,24,26,28,27,32,30,31,33,34,29/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;s12;s12;s13;s14s15;;s17;s17;s18;;s7;s19;d5s10;s5d11;d6s8;s6s10s20;s11s15;s19s20;s17;s18;s23;s9s21;s16s22;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s31;s32;/rC:-3.6545,4.6647,0;-2.9066,4.0008,0;-3.4497,5.6488,0;-1.7511,5.2952,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.9559,4.3111,0;.868,-.5079,0;-2.4969,5.9691,0;.868,-1.515,0;;1.8161,2.8144,0;1.8205,1.8128,0;.863,3.1218,0;.866,1.5,0;.2791,2.31,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.0391,7.614,0;-1.2109,3.6441,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-2.2932,6.9481,0;-.4659,2.977,0;-4.1291,4.5074,0;-3.0085,3.5113,0;-3.8237,5.9807,0;-1.2758,5.4504,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3135,2.764,0;1.9186,3.3038,0;1.926,1.3241,0;2.3176,1.867,0;1.065,3.5792,0;.429,3.3701,0;1.07,1.0435,0;-.0922,1.9751,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-3.3721,7.2411,0;-2.7062,7.987,0;-3.4121,7.947,0;-1.5444,3.2716,0;-.8774,4.0166,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates CHEMBL5187478

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187478.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187478.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187478.sdf

Formula	C₂₃H₂₉N₅O₆
MW	471.51
InChIKey	DKXQAUQBUSRNHS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.86
logP	1.0692
PSA	144.01
MR	121.56
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.36383
PM7_Total_Energy_ev	-5917.27864
PM7_Electronic_Energy_ev	-54964.67704
PM7_Dipole_Debye	4.71728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	445.63
PM7_COSMO_Volue_cubic_ang	551.24
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	8.268
PM7_Global_Hardness_ev	4.134
PM7_Global_Softness_ev	0.24189646831156264
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.0335
PM7_Electrophilicity_ev	2.5916353410740203
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[[(1~{R},2~{R})-2-[(3-methoxyphenyl)methoxy]cyclopentyl]amino]purin-9-yl]tetrahydrofuran-3,4-diol
SMILES	c1cc(cc(c1)OC)COC2CCCC2Nc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1OCc1cccc(c1)OC
InChI	1/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/f/h27H
InChI_3D	1S/C23H29N5O6/c1-32-14-5-2-4-13(8-14)10-33-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)34-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15-,16-,17-,19-,20-,23-/m1/s1
AuxInfo	1/1/N:21,1,12,2,3,13,14,4,23,22,5,6,7,9,15,16,19,8,17,18,11,10,20,25,24,26,28,27,32,30,31,33,34,29/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d8;s8;;s12;s12;s13;s14s15;;s17;s17;s18;;s7;s19;d5s10;s5d11;d6s8;s6s10s20;s11s15;s19s20;s17;s18;s23;s9s21;s16s22;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s28;s30;s31;s32;/rC:-3.6545,4.6647,0;-2.9066,4.0008,0;-3.4497,5.6488,0;-1.7511,5.2952,0;-.868,-1.5137,0;2.4178,-1.0115,0;-1.9559,4.3111,0;.868,-.5079,0;-2.4969,5.9691,0;.868,-1.515,0;;1.8161,2.8144,0;1.8205,1.8128,0;.863,3.1218,0;.866,1.5,0;.2791,2.31,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-3.0391,7.614,0;-1.2109,3.6441,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-2.2932,6.9481,0;-.4659,2.977,0;-4.1291,4.5074,0;-3.0085,3.5113,0;-3.8237,5.9807,0;-1.2758,5.4504,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3135,2.764,0;1.9186,3.3038,0;1.926,1.3241,0;2.3176,1.867,0;1.065,3.5792,0;.429,3.3701,0;1.07,1.0435,0;-.0922,1.9751,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-3.3721,7.2411,0;-2.7062,7.987,0;-3.4121,7.947,0;-1.5444,3.2716,0;-.8774,4.0166,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	CHEMBL5187478
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187478.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187478.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187478.sdf