CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100513 (529)

Formula C₁₇H₂₂N₈O₅

MW 418.41

InChIKey QYLZGQFVJRXRPQ-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

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 -2.31

logP -1.4471

PSA 177.67

MR 102.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.85335

PM7_Total_Energy_ev -5348.6596

PM7_Electronic_Energy_ev -44421.44236

PM7_Dipole_Debye 5.04537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.481

PM7_COSMO_Area_square_ang 407.98

PM7_COSMO_Volue_cubic_ang 465.12

PM7_Electron_Affinity_ev 0.481

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.286

PM7_Global_Hardness_ev 4.143

PM7_Global_Softness_ev 0.24137098720733768

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -1.03575

PM7_Electrophilicity_ev 2.5804219164856383

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

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

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CC(=O)N(C)C

InChI 1/C17H22N8O5/c1-23(2)10(27)5-24-4-8(3-20-24)15-21-14(18)11-16(22-15)25(7-19-11)17-13(29)12(28)9(6-26)30-17/h3-4,7,9,12-13,17,26,28-29H,5-6H2,1-2H3,(H2,18,21,22)/f/h18H2

InChI_3D 1S/C17H22N8O5/c1-23(2)10(27)5-24-4-8(3-20-24)15-21-14(18)11-16(22-15)25(7-19-11)17-13(29)12(28)9(6-26)30-17/h3-4,7,9,12-13,17,26,28-29H,5-6H2,1-2H3,(H2,18,21,22)/t9-,12-,13-,17-/m1/s1

AuxInfo 1/1/N:14,15,1,2,16,17,3,4,12,9,5,10,11,7,8,6,13,24,19,18,21,20,25,22,23,30,26,28,29,27/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;;s10;s10;s11;;;s9;s12;d1;d3s5;s6d8;d7s8;s2s16s18;s3s6s13;s7;s9s14s15;d9;s12s13;s10;s11;s17;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s24;s24;s28;s29;s30;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-5.3086,-2.1481,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.89,-2.8547,0;-5.4874,-3.8709,0;-4.314,-2.2513,0;.512,-5.6468,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;-5.8953,-2.9579,0;-5.7166,-1.2351,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.8384,-2.3574,0;-6.9416,-3.352,0;-7.3873,-2.8031,0;-5.9439,-4.0749,0;-5.0309,-3.6669,0;-5.2834,-4.3274,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;

Duplicates CHEMBL100513

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100513.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100513.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100513.sdf

Formula	C₁₇H₂₂N₈O₅
MW	418.41
InChIKey	QYLZGQFVJRXRPQ-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
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	-2.31
logP	-1.4471
PSA	177.67
MR	102.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.85335
PM7_Total_Energy_ev	-5348.6596
PM7_Electronic_Energy_ev	-44421.44236
PM7_Dipole_Debye	5.04537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.481
PM7_COSMO_Area_square_ang	407.98
PM7_COSMO_Volue_cubic_ang	465.12
PM7_Electron_Affinity_ev	0.481
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.286
PM7_Global_Hardness_ev	4.143
PM7_Global_Softness_ev	0.24137098720733768
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-1.03575
PM7_Electrophilicity_ev	2.5804219164856383
OPENEYE_Name	2-[4-[6-amino-9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]pyrazol-1-yl]-~{N},~{N}-dimethyl-acetamide
SMILES	c1c(cn(n1)CC(=O)N(C)C)c2nc3c(c(n2)N)ncn3C4C(C(C(O4)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)c1cnn(c1)CC(=O)N(C)C
InChI	1/C17H22N8O5/c1-23(2)10(27)5-24-4-8(3-20-24)15-21-14(18)11-16(22-15)25(7-19-11)17-13(29)12(28)9(6-26)30-17/h3-4,7,9,12-13,17,26,28-29H,5-6H2,1-2H3,(H2,18,21,22)/f/h18H2
InChI_3D	1S/C17H22N8O5/c1-23(2)10(27)5-24-4-8(3-20-24)15-21-14(18)11-16(22-15)25(7-19-11)17-13(29)12(28)9(6-26)30-17/h3-4,7,9,12-13,17,26,28-29H,5-6H2,1-2H3,(H2,18,21,22)/t9-,12-,13-,17-/m1/s1
AuxInfo	1/1/N:14,15,1,2,16,17,3,4,12,9,5,10,11,7,8,6,13,24,19,18,21,20,25,22,23,30,26,28,29,27/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1d2;;d5;s5;s4;;;s10;s10;s11;;;s9;s12;d1;d3s5;s6d8;d7s8;s2s16s18;s3s6s13;s7;s9s14s15;d9;s12s13;s10;s11;s17;s1;s2;s3;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s24;s24;s28;s29;s30;/rC:-1.8378,-3.0094,0;-2.6493,-1.6101,0;2.4178,-1.0115,0;-1.7333,-2.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;-5.3086,-2.1481,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.89,-2.8547,0;-5.4874,-3.8709,0;-4.314,-2.2513,0;.512,-5.6468,0;-2.815,-3.2234,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;-3.3193,-2.3546,0;1.8258,-1.8263,0;0,1,0;-5.8953,-2.9579,0;-5.7166,-1.2351,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;.2034,-6.598,0;-1.4651,-3.3428,0;-2.754,-1.1211,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-6.8384,-2.3574,0;-6.9416,-3.352,0;-7.3873,-2.8031,0;-5.9439,-4.0749,0;-5.0309,-3.6669,0;-5.2834,-4.3274,0;-4.2623,-1.754,0;-4.3656,-2.7487,0;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.5381,-6.9694,0;
Duplicates	CHEMBL100513
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100513.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100513.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100513.sdf