CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104185 (4328)

Formula C₁₂H₁₅N₅O₃

MW 277.28

InChIKey LTQZYVDQJCHOBT-WYDWNVCGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 1.1845

PSA 116.15

MR 70.5742

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.17204

PM7_Total_Energy_ev -3492.75477

PM7_Electronic_Energy_ev -23517.8279

PM7_Dipole_Debye 2.124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 286.13

PM7_COSMO_Volue_cubic_ang 312.49

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.6170187783859324

OPENEYE_Name 2-[(1~{R},3~{R})-3-(6-aminopurin-9-yl)cyclopentoxy]acetic acid

SMILES c1nc2c(c(n1)N)ncn2C3CCC(C3)OCC(=O)O

Canonical_SMILES OC(=O)CO[C@@H]1CC[C@H](C1)n1cnc2c1ncnc2N

InChI 1/C12H15N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h5-8H,1-4H2,(H,18,19)(H2,13,14,15)/f/h18H,13H2

InChI_3D 1S/C12H15N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h5-8H,1-4H2,(H,18,19)(H2,13,14,15)/t7-,8-/m1/s1

AuxInfo 1/1/N:7,8,9,12,1,2,10,11,6,3,5,4,17,14,13,15,16,18,19,20/E:(18,19)/F:7,8,9,12,1,2,10,11,6,3,5,4,17,14,13,15,16,19,18,20/rA:35cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s7s9;s8s9;s6;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s6;s11s12;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s17;s17;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.1263,-8.2622,0;2.8662,-4.3588,0;2.1968,-5.1036,0;1.3841,-3.7001,0;2.3665,-3.4907,0;1.2839,-4.6953,0;.435,-7.311,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.8518,-8.4704,0;.7957,-9.0051,0;.7437,-6.3598,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.2708,-4.0651,0;3.2008,-4.7303,0;2.6013,-5.3975,0;1.9465,-5.5364,0;.8841,-3.7017,0;1.3309,-3.2029,0;2.8234,-3.2876,0;.7946,-4.5925,0;-.0406,-7.1566,0;.9106,-7.4653,0;-.433,1.25,0;.433,1.25,0;.6413,-9.4807,0;

Duplicates CHEMBL104185;CHEMBL106689;CHEMBL108067;CHEMBL323341

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104185.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104185.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104185.sdf

Formula	C₁₂H₁₅N₅O₃
MW	277.28
InChIKey	LTQZYVDQJCHOBT-WYDWNVCGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	1.1845
PSA	116.15
MR	70.5742
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.17204
PM7_Total_Energy_ev	-3492.75477
PM7_Electronic_Energy_ev	-23517.8279
PM7_Dipole_Debye	2.124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	286.13
PM7_COSMO_Volue_cubic_ang	312.49
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.6170187783859324
OPENEYE_Name	2-[(1~{R},3~{R})-3-(6-aminopurin-9-yl)cyclopentoxy]acetic acid
SMILES	c1nc2c(c(n1)N)ncn2C3CCC(C3)OCC(=O)O
Canonical_SMILES	OC(=O)CO[C@@H]1CC[C@H](C1)n1cnc2c1ncnc2N
InChI	1/C12H15N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h5-8H,1-4H2,(H,18,19)(H2,13,14,15)/f/h18H,13H2
InChI_3D	1S/C12H15N5O3/c13-11-10-12(15-5-14-11)17(6-16-10)7-1-2-8(3-7)20-4-9(18)19/h5-8H,1-4H2,(H,18,19)(H2,13,14,15)/t7-,8-/m1/s1
AuxInfo	1/1/N:7,8,9,12,1,2,10,11,6,3,5,4,17,14,13,15,16,18,19,20/E:(18,19)/F:7,8,9,12,1,2,10,11,6,3,5,4,17,14,13,15,16,19,18,20/rA:35cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:;;d3;s3;;;s7;;s7s9;s8s9;s6;d1s4;s1d5;d2s3;s2s4s10;s5;d6;s6;s11s12;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s17;s17;s19;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;.1263,-8.2622,0;2.8662,-4.3588,0;2.1968,-5.1036,0;1.3841,-3.7001,0;2.3665,-3.4907,0;1.2839,-4.6953,0;.435,-7.311,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-.8518,-8.4704,0;.7957,-9.0051,0;.7437,-6.3598,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.2708,-4.0651,0;3.2008,-4.7303,0;2.6013,-5.3975,0;1.9465,-5.5364,0;.8841,-3.7017,0;1.3309,-3.2029,0;2.8234,-3.2876,0;.7946,-4.5925,0;-.0406,-7.1566,0;.9106,-7.4653,0;-.433,1.25,0;.433,1.25,0;.6413,-9.4807,0;
Duplicates	CHEMBL104185;CHEMBL106689;CHEMBL108067;CHEMBL323341
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104185.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104185.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104185.sdf