CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109444 (10143)

Formula C₁₁H₁₂FN₅O₂

MW 265.25

InChIKey FPAUKXWAAUTFQU-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.1621

PSA 110.08

MR 64.811

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.01537

PM7_Total_Energy_ev -3498.91732

PM7_Electronic_Energy_ev -22218.26252

PM7_Dipole_Debye 1.51418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 260.62

PM7_COSMO_Volue_cubic_ang 285.94

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 8.585

PM7_Global_Hardness_ev 4.2925

PM7_Global_Softness_ev 0.23296447291788003

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.073125

PM7_Electrophilicity_ev 2.8639163948747814

OPENEYE_Name (1~{S},2~{R},5~{R})-5-(6-aminopurin-9-yl)-3-(fluoromethyl)cyclopent-3-ene-1,2-diol

SMILES c1nc2c(c(n1)N)ncn2C3C=C(C(C3O)O)CF

Canonical_SMILES FCC1=C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/f/h13H2

InChI_3D 1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8-,9+/m1/s1

AuxInfo 1/1/N:6,11,1,2,7,8,3,9,10,5,4,19,16,13,12,14,15,17,18/F:m/rA:31cCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;s7;s8s9;s7;d1s4;s1d5;d2s3;s2s4s8;s5;s9;s10;s11;s1;s2;s6;s8;s9;s10;s11;s11;s16;s16;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.4724,-4.4867,0;3.4517,-4.6959,0;2.3665,-3.4907,0;3.9503,-3.8291,0;3.2844,-3.0828,0;3.8587,-5.6094,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.7591,-4.4172,0;4.7035,-2.0587,0;4.2657,-6.5228,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.1009,-4.8213,0;1.8775,-3.5949,0;4.2858,-3.4583,0;3.0352,-2.6493,0;4.3154,-5.4059,0;3.402,-5.8129,0;-.433,1.25,0;.433,1.25,0;5.216,-4.214,0;4.6528,-1.5613,0;

Duplicates CHEMBL109444

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109444.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109444.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109444.sdf

Formula	C₁₁H₁₂FN₅O₂
MW	265.25
InChIKey	FPAUKXWAAUTFQU-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.1621
PSA	110.08
MR	64.811
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.01537
PM7_Total_Energy_ev	-3498.91732
PM7_Electronic_Energy_ev	-22218.26252
PM7_Dipole_Debye	1.51418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	260.62
PM7_COSMO_Volue_cubic_ang	285.94
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	8.585
PM7_Global_Hardness_ev	4.2925
PM7_Global_Softness_ev	0.23296447291788003
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.073125
PM7_Electrophilicity_ev	2.8639163948747814
OPENEYE_Name	(1~{S},2~{R},5~{R})-5-(6-aminopurin-9-yl)-3-(fluoromethyl)cyclopent-3-ene-1,2-diol
SMILES	c1nc2c(c(n1)N)ncn2C3C=C(C(C3O)O)CF
Canonical_SMILES	FCC1=C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/f/h13H2
InChI_3D	1S/C11H12FN5O2/c12-2-5-1-6(9(19)8(5)18)17-4-16-7-10(13)14-3-15-11(7)17/h1,3-4,6,8-9,18-19H,2H2,(H2,13,14,15)/t6-,8-,9+/m1/s1
AuxInfo	1/1/N:6,11,1,2,7,8,3,9,10,5,4,19,16,13,12,14,15,17,18/F:m/rA:31cCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHH/rB:;;d3;s3;;d6;s6;s7;s8s9;s7;d1s4;s1d5;d2s3;s2s4s8;s5;s9;s10;s11;s1;s2;s6;s8;s9;s10;s11;s11;s16;s16;s17;s18;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.4724,-4.4867,0;3.4517,-4.6959,0;2.3665,-3.4907,0;3.9503,-3.8291,0;3.2844,-3.0828,0;3.8587,-5.6094,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.7591,-4.4172,0;4.7035,-2.0587,0;4.2657,-6.5228,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.1009,-4.8213,0;1.8775,-3.5949,0;4.2858,-3.4583,0;3.0352,-2.6493,0;4.3154,-5.4059,0;3.402,-5.8129,0;-.433,1.25,0;.433,1.25,0;5.216,-4.214,0;4.6528,-1.5613,0;
Duplicates	CHEMBL109444
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109444.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109444.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109444.sdf