CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01073 (1255)

Formula C₁₀H₁₂FN₅O₄

MW 285.24

InChIKey HBUBKKRHXORPQB-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -1.2597

PSA 139.54

MR 62.6318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.97791

PM7_Total_Energy_ev -3966.68122

PM7_Electronic_Energy_ev -26295.25123

PM7_Dipole_Debye 6.09246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 260.59

PM7_COSMO_Volue_cubic_ang 296.12

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.7997665524451154

OPENEYE_Name (2~{R},3~{S},4~{S},5~{R})-2-(6-amino-2-fluoro-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)F

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

InChI 1/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/f/h12H2

InChI_3D 1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,4,3,9,5,20,15,11,13,12,14,19,17,18,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s6;s7;s10;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB01073;DB04441

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01073.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01073.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01073.sdf

Formula	C₁₀H₁₂FN₅O₄
MW	285.24
InChIKey	HBUBKKRHXORPQB-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-1.2597
PSA	139.54
MR	62.6318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.97791
PM7_Total_Energy_ev	-3966.68122
PM7_Electronic_Energy_ev	-26295.25123
PM7_Dipole_Debye	6.09246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	260.59
PM7_COSMO_Volue_cubic_ang	296.12
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.7997665524451154
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-2-(6-amino-2-fluoro-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2N)F
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(F)nc2N
InChI	1/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/f/h12H2
InChI_3D	1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,4,3,9,5,20,15,11,13,12,14,19,17,18,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;d4s5;s1s3s9;s4;s8s9;s6;s7;s10;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;s19;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB01073;DB04441
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01073.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01073.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01073.sdf