CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15653 (12571)

Formula C₁₂H₁₂FN₅O₃

MW 293.26

InChIKey IKKXOSBHLYMWAE-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP -0.2271

PSA 119.31

MR 69.284

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.32555

PM7_Total_Energy_ev -3915.36366

PM7_Electronic_Energy_ev -25887.57175

PM7_Dipole_Debye 5.44485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.624

PM7_COSMO_Area_square_ang 287.78

PM7_COSMO_Volue_cubic_ang 319.23

PM7_Electron_Affinity_ev 0.624

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.598

PM7_Global_Hardness_ev 4.299

PM7_Global_Softness_ev 0.23261223540358222

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.07475

PM7_Electrophilicity_ev 2.8187868108862526

OPENEYE_Name (2~{R},3~{S},5~{R})-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol

SMILES C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)CO

Canonical_SMILES OC[C@@]1(C#C)O[C@H](C[C@@H]1O)n1cnc2c1nc(F)nc2N

InChI 1/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/f/h14H2

InChI_3D 1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1

AuxInfo 1/1/N:1,2,8,12,3,9,10,4,6,5,7,11,21,17,13,15,14,16,20,19,18/F:m/rA:33cCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHH/rB:t1;;;d4;s4;;;s8;s8;s2s9;s11;d3s4;s5d7;d6s7;s3s5s10;s6;s10s11;s9;s12;s7;s1;s3;s8;s8;s9;s10;s12;s12;s17;s17;s19;s20;/rC:.8202,-7.4816,0;1.3213,-6.6162,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.3665,-3.4907,0;2.1981,-5.1017,0;3.0068,-5.6899,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;-.4278,-4.3283,0;3.8155,-6.2781,0;-1.7333,-2.0149,0;.5697,-7.9143,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;1.1288,-5.168,0;2.8229,-3.2864,0;3.3009,-5.2855,0;2.7127,-6.0943,0;-.433,1.25,0;.433,1.25,0;-.7625,-4.6998,0;4.2724,-6.075,0;

Duplicates DB15653

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15653.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15653.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15653.sdf

Formula	C₁₂H₁₂FN₅O₃
MW	293.26
InChIKey	IKKXOSBHLYMWAE-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	-0.2271
PSA	119.31
MR	69.284
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.32555
PM7_Total_Energy_ev	-3915.36366
PM7_Electronic_Energy_ev	-25887.57175
PM7_Dipole_Debye	5.44485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.624
PM7_COSMO_Area_square_ang	287.78
PM7_COSMO_Volue_cubic_ang	319.23
PM7_Electron_Affinity_ev	0.624
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.598
PM7_Global_Hardness_ev	4.299
PM7_Global_Softness_ev	0.23261223540358222
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.07475
PM7_Electrophilicity_ev	2.8187868108862526
OPENEYE_Name	(2~{R},3~{S},5~{R})-5-(6-amino-2-fluoro-purin-9-yl)-2-ethynyl-2-(hydroxymethyl)tetrahydrofuran-3-ol
SMILES	C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)CO
Canonical_SMILES	OC[C@@]1(C#C)O[C@H](C[C@@H]1O)n1cnc2c1nc(F)nc2N
InChI	1/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/f/h14H2
InChI_3D	1S/C12H12FN5O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19-20H,3-4H2,(H2,14,16,17)/t6-,7+,12+/m0/s1
AuxInfo	1/1/N:1,2,8,12,3,9,10,4,6,5,7,11,21,17,13,15,14,16,20,19,18/F:m/rA:33cCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHH/rB:t1;;;d4;s4;;;s8;s8;s2s9;s11;d3s4;s5d7;d6s7;s3s5s10;s6;s10s11;s9;s12;s7;s1;s3;s8;s8;s9;s10;s12;s12;s17;s17;s19;s20;/rC:.8202,-7.4816,0;1.3213,-6.6162,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.388,-3.6965,0;1.2839,-4.6926,0;2.3665,-3.4907,0;2.1981,-5.1017,0;3.0068,-5.6899,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.8702,-4.355,0;-.4278,-4.3283,0;3.8155,-6.2781,0;-1.7333,-2.0149,0;.5697,-7.9143,0;2.9178,-1.0115,0;.888,-3.6964,0;1.3363,-3.1992,0;1.1288,-5.168,0;2.8229,-3.2864,0;3.3009,-5.2855,0;2.7127,-6.0943,0;-.433,1.25,0;.433,1.25,0;-.7625,-4.6998,0;4.2724,-6.075,0;
Duplicates	DB15653
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15653.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15653.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15653.sdf