CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196040 (2538802)

Formula C₂₃H₂₆N₆O₅

MW 466.5

InChIKey VEISKGISMSAOAX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.77

logP 0.93228

PSA 158.57

MR 119.783

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.73111

PM7_Total_Energy_ev -5767.4474

PM7_Electronic_Energy_ev -49834.98623

PM7_Dipole_Debye 6.8668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 466.24

PM7_COSMO_Volue_cubic_ang 542.29

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 2.9346134107964175

OPENEYE_Name 4-[[(1~{R},2~{R})-2-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]cyclopentoxy]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)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]1OCc1ccc(cc1)C#N

InChI 1/C23H26N6O5/c24-8-13-4-6-14(7-5-13)10-33-16-3-1-2-15(16)28-21-18-22(26-11-25-21)29(12-27-18)23-20(32)19(31)17(9-30)34-23/h4-7,11-12,15-17,19-20,23,30-32H,1-3,9-10H2,(H,25,26,28)/f/h28H

InChI_3D 1S/C23H26N6O5/c24-8-13-4-6-14(7-5-13)10-33-16-3-1-2-15(16)28-21-18-22(26-11-25-21)29(12-27-18)23-20(32)19(31)17(9-30)34-23/h4-7,11-12,15-17,19-20,23,30-32H,1-3,9-10H2,(H,25,26,28)/t15-,16-,17-,19-,20-,23-/m1/s1

AuxInfo 1/1/N:13,14,15,2,3,4,5,1,23,22,6,7,8,9,16,17,20,10,18,19,12,11,21,24,26,25,27,29,28,33,31,32,34,30/E:(4,5)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;;s13;s13;s14;s15s16;;s18;s18;s19;s9;s20;t1;d6s11;s6d12;d7s10;s7s11s21;s12s16;s20s21;s18;s19;s23;s17s22;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s29;s31;s32;s33;/rC:4.1079,7.1945,0;3.5709,5.5493,0;2.4136,6.8419,0;2.8221,4.8788,0;1.6647,6.1714,0;-.868,-1.5137,0;2.4178,-1.0115,0;3.3629,6.5275,0;1.8651,5.1864,0;.868,-.5079,0;.868,-1.515,0;;-2.4656,3.1894,0;-2.47,2.1878,0;-1.5125,3.4968,0;-1.5155,1.875,0;-.9286,2.685,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.1201,4.5194,0;-.6605,-3.6225,0;4.8529,7.8616,0;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;.3751,3.8523,0;4.0463,5.3942,0;2.3117,7.3314,0;2.9261,4.3897,0;1.1901,6.3286,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.963,3.139,0;-2.5681,3.6788,0;-2.5756,1.6991,0;-2.9671,2.242,0;-1.7145,3.9542,0;-1.0785,3.7451,0;-1.7195,1.4185,0;-.5573,2.3501,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.4537,4.1469,0;.7866,4.8919,0;-.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 CHEMBL5196040

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196040.sdf

Formula	C₂₃H₂₆N₆O₅
MW	466.5
InChIKey	VEISKGISMSAOAX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.77
logP	0.93228
PSA	158.57
MR	119.783
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.73111
PM7_Total_Energy_ev	-5767.4474
PM7_Electronic_Energy_ev	-49834.98623
PM7_Dipole_Debye	6.8668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	466.24
PM7_COSMO_Volue_cubic_ang	542.29
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	2.9346134107964175
OPENEYE_Name	4-[[(1~{R},2~{R})-2-[[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-6-yl]amino]cyclopentoxy]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)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]1OCc1ccc(cc1)C#N
InChI	1/C23H26N6O5/c24-8-13-4-6-14(7-5-13)10-33-16-3-1-2-15(16)28-21-18-22(26-11-25-21)29(12-27-18)23-20(32)19(31)17(9-30)34-23/h4-7,11-12,15-17,19-20,23,30-32H,1-3,9-10H2,(H,25,26,28)/f/h28H
InChI_3D	1S/C23H26N6O5/c24-8-13-4-6-14(7-5-13)10-33-16-3-1-2-15(16)28-21-18-22(26-11-25-21)29(12-27-18)23-20(32)19(31)17(9-30)34-23/h4-7,11-12,15-17,19-20,23,30-32H,1-3,9-10H2,(H,25,26,28)/t15-,16-,17-,19-,20-,23-/m1/s1
AuxInfo	1/1/N:13,14,15,2,3,4,5,1,23,22,6,7,8,9,16,17,20,10,18,19,12,11,21,24,26,25,27,29,28,33,31,32,34,30/E:(4,5)(6,7)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;;s13;s13;s14;s15s16;;s18;s18;s19;s9;s20;t1;d6s11;s6d12;d7s10;s7s11s21;s12s16;s20s21;s18;s19;s23;s17s22;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s23;s29;s31;s32;s33;/rC:4.1079,7.1945,0;3.5709,5.5493,0;2.4136,6.8419,0;2.8221,4.8788,0;1.6647,6.1714,0;-.868,-1.5137,0;2.4178,-1.0115,0;3.3629,6.5275,0;1.8651,5.1864,0;.868,-.5079,0;.868,-1.515,0;;-2.4656,3.1894,0;-2.47,2.1878,0;-1.5125,3.4968,0;-1.5155,1.875,0;-.9286,2.685,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;1.1201,4.5194,0;-.6605,-3.6225,0;4.8529,7.8616,0;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;.3751,3.8523,0;4.0463,5.3942,0;2.3117,7.3314,0;2.9261,4.3897,0;1.1901,6.3286,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.963,3.139,0;-2.5681,3.6788,0;-2.5756,1.6991,0;-2.9671,2.242,0;-1.7145,3.9542,0;-1.0785,3.7451,0;-1.7195,1.4185,0;-.5573,2.3501,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.4537,4.1469,0;.7866,4.8919,0;-.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	CHEMBL5196040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196040.sdf