CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101218 (1300)

Formula C₁₆H₁₉N₇O₆

MW 405.37

InChIKey ZPVLTIXYQGANFL-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.12

logP -1.0364

PSA 183.66

MR 95.8823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.76892

PM7_Total_Energy_ev -5294.20994

PM7_Electronic_Energy_ev -41893.55927

PM7_Dipole_Debye 4.92991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.394

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 393.01

PM7_COSMO_Volue_cubic_ang 436.78

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.394

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.3275

PM7_Electronigativity_ev 5.3275

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.489764693225132

OPENEYE_Name ethyl 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-carboxylate

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

Canonical_SMILES CCOC(=O)c1cnn(c1)c1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO

InChI 1/C16H19N7O6/c1-2-28-15(27)7-3-19-23(4-7)16-20-12(17)9-13(21-16)22(6-18-9)14-11(26)10(25)8(5-24)29-14/h3-4,6,8,10-11,14,24-26H,2,5H2,1H3,(H2,17,20,21)/f/h17H2

InChI_3D 1S/C16H19N7O6/c1-2-28-15(27)7-3-19-23(4-7)16-20-12(17)9-13(21-16)22(6-18-9)14-11(26)10(25)8(5-24)29-14/h3-4,6,8,10-11,14,24-26H,2,5H2,1H3,(H2,17,20,21)/t8-,10-,11-,14-/m1/s1

AuxInfo 1/1/N:14,16,1,2,15,3,4,12,5,10,11,7,6,13,9,8,23,18,17,20,19,22,21,28,26,27,24,29,25/F:m/rA:48cCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;;s4;;s10;s10;s11;;s12;s14;d1;d3s5;s6d8;d7s8;s2s8s17;s3s6s13;s7;d9;s12s13;s10;s11;s15;s9s16;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s23;s23;s26;s27;s28;/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;-5.0271,-6.0705,0;.512,-5.6468,0;-4.6218,-5.1563,0;-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;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-4.2164,-4.2422,0;-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;-5.4842,-5.8678,0;-4.5701,-6.2732,0;-5.2298,-6.5275,0;.9876,-5.8011,0;.0365,-5.4925,0;-4.1647,-5.359,0;-5.0788,-4.9536,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates CHEMBL101218

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101218.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101218.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101218.sdf

Formula	C₁₆H₁₉N₇O₆
MW	405.37
InChIKey	ZPVLTIXYQGANFL-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.12
logP	-1.0364
PSA	183.66
MR	95.8823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.76892
PM7_Total_Energy_ev	-5294.20994
PM7_Electronic_Energy_ev	-41893.55927
PM7_Dipole_Debye	4.92991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.394
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	393.01
PM7_COSMO_Volue_cubic_ang	436.78
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.394
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.3275
PM7_Electronigativity_ev	5.3275
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.489764693225132
OPENEYE_Name	ethyl 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-carboxylate
SMILES	c1c(cn(n1)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cnn(c1)c1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI	1/C16H19N7O6/c1-2-28-15(27)7-3-19-23(4-7)16-20-12(17)9-13(21-16)22(6-18-9)14-11(26)10(25)8(5-24)29-14/h3-4,6,8,10-11,14,24-26H,2,5H2,1H3,(H2,17,20,21)/f/h17H2
InChI_3D	1S/C16H19N7O6/c1-2-28-15(27)7-3-19-23(4-7)16-20-12(17)9-13(21-16)22(6-18-9)14-11(26)10(25)8(5-24)29-14/h3-4,6,8,10-11,14,24-26H,2,5H2,1H3,(H2,17,20,21)/t8-,10-,11-,14-/m1/s1
AuxInfo	1/1/N:14,16,1,2,15,3,4,12,5,10,11,7,6,13,9,8,23,18,17,20,19,22,21,28,26,27,24,29,25/F:m/rA:48cCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;;s4;;s10;s10;s11;;s12;s14;d1;d3s5;s6d8;d7s8;s2s8s17;s3s6s13;s7;d9;s12s13;s10;s11;s15;s9s16;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s23;s23;s26;s27;s28;/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;-5.0271,-6.0705,0;.512,-5.6468,0;-4.6218,-5.1563,0;-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;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-4.2164,-4.2422,0;-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;-5.4842,-5.8678,0;-4.5701,-6.2732,0;-5.2298,-6.5275,0;.9876,-5.8011,0;.0365,-5.4925,0;-4.1647,-5.359,0;-5.0788,-4.9536,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	CHEMBL101218
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101218.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101218.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101218.sdf