CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101383 (1460)

Formula C₁₄H₁₆N₈O₅

MW 376.33

InChIKey NQRSQXXWXGXYDU-CLRGVMNRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.18

logP -1.4139

PSA 200.45

MR 87.8907

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.65112

PM7_Total_Energy_ev -4899.07507

PM7_Electronic_Energy_ev -37693.29191

PM7_Dipole_Debye 5.03345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 354.84

PM7_COSMO_Volue_cubic_ang 398.02

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 3.4859315224063843

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

SMILES c1c(cn(n1)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)n1ncc(c1)C(=O)N

InChI 1/C14H16N8O5/c15-10-7-12(20-14(19-10)22-2-5(1-18-22)11(16)26)21(4-17-7)13-9(25)8(24)6(3-23)27-13/h1-2,4,6,8-9,13,23-25H,3H2,(H2,16,26)(H2,15,19,20)/f/h15-16H2

InChI_3D 1S/C14H16N8O5/c15-10-7-12(20-14(19-10)22-2-5(1-18-22)11(16)26)21(4-17-7)13-9(25)8(24)6(3-23)27-13/h1-2,4,6,8-9,13,23-25H,3H2,(H2,16,26)(H2,15,19,20)/t6-,8-,9-,13-/m1/s1

AuxInfo 1/1/N:1,2,14,3,4,12,5,10,11,7,9,6,13,8,21,22,16,15,18,17,20,19,27,25,26,23,24/F:m/rA:43cCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;;s4;;s10;s10;s11;s12;d1;d3s5;s6d8;d7s8;s2s8s15;s3s6s13;s7;s9;d9;s12s13;s10;s11;s14;s1;s2;s3;s10;s11;s12;s13;s14;s14;s21;s21;s22;s22;s25;s26;s27;/rC:-3.3168,-2.3561,0;-1.8376,-3.011,0;2.4178,-1.0115,0;-2.8167,-3.222,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.222,-4.1362,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;-2.652,-1.6085,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;1.8258,-1.8263,0;0,1,0;-2.633,-4.9443,0;-4.2164,-4.2422,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-3.8142,-2.3055,0;-1.4655,-3.345,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-2.1359,-4.8913,0;-2.8357,-5.4014,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates CHEMBL101383

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101383.sdf

Formula	C₁₄H₁₆N₈O₅
MW	376.33
InChIKey	NQRSQXXWXGXYDU-CLRGVMNRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.18
logP	-1.4139
PSA	200.45
MR	87.8907
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.65112
PM7_Total_Energy_ev	-4899.07507
PM7_Electronic_Energy_ev	-37693.29191
PM7_Dipole_Debye	5.03345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	354.84
PM7_COSMO_Volue_cubic_ang	398.02
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	3.4859315224063843
OPENEYE_Name	1-[6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]pyrazole-4-carboxamide
SMILES	c1c(cn(n1)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)n1ncc(c1)C(=O)N
InChI	1/C14H16N8O5/c15-10-7-12(20-14(19-10)22-2-5(1-18-22)11(16)26)21(4-17-7)13-9(25)8(24)6(3-23)27-13/h1-2,4,6,8-9,13,23-25H,3H2,(H2,16,26)(H2,15,19,20)/f/h15-16H2
InChI_3D	1S/C14H16N8O5/c15-10-7-12(20-14(19-10)22-2-5(1-18-22)11(16)26)21(4-17-7)13-9(25)8(24)6(3-23)27-13/h1-2,4,6,8-9,13,23-25H,3H2,(H2,16,26)(H2,15,19,20)/t6-,8-,9-,13-/m1/s1
AuxInfo	1/1/N:1,2,14,3,4,12,5,10,11,7,9,6,13,8,21,22,16,15,18,17,20,19,27,25,26,23,24/F:m/rA:43cCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;;s4;;s10;s10;s11;s12;d1;d3s5;s6d8;d7s8;s2s8s15;s3s6s13;s7;s9;d9;s12s13;s10;s11;s14;s1;s2;s3;s10;s11;s12;s13;s14;s14;s21;s21;s22;s22;s25;s26;s27;/rC:-3.3168,-2.3561,0;-1.8376,-3.011,0;2.4178,-1.0115,0;-2.8167,-3.222,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-3.222,-4.1362,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;-2.652,-1.6085,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-1.7333,-2.0149,0;1.8258,-1.8263,0;0,1,0;-2.633,-4.9443,0;-4.2164,-4.2422,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-3.8142,-2.3055,0;-1.4655,-3.345,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;-2.1359,-4.8913,0;-2.8357,-5.4014,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	CHEMBL101383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101383.sdf