CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105524 (5732)

Formula C₁₀H₁₃FN₂O₅

MW 260.22

InChIKey GBBJCSTXCAQSSJ-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.78

logP -1.5663

PSA 104.55

MR 58.1243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.44002

PM7_Total_Energy_ev -3718.57383

PM7_Electronic_Energy_ev -22928.25941

PM7_Dipole_Debye 4.19509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 254.64

PM7_COSMO_Volue_cubic_ang 278.92

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 9.213

PM7_Global_Hardness_ev 4.6065

PM7_Global_Softness_ev 0.21708455443395203

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.151625

PM7_Electrophilicity_ev 2.8670856669922933

OPENEYE_Name 1-[(2~{R},3~{R},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)F)C

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)F)n1cc(C)c(=O)[nH]c1=O

InChI 1/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/f/h12H

InChI_3D 1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6-,7-,9-/m1/s1

AuxInfo 1/1/N:9,1,10,2,7,6,5,3,8,4,18,11,12,17,16,13,14,15/F:m/rA:31cCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s10;s6;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;-3.3519,2.206,0;

Duplicates CHEMBL105524;CHEMBL458875;CHEMBL475717;CHEMBL1256386;CHEMBL4297338;CHEMBL4303249

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105524.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105524.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105524.sdf

Formula	C₁₀H₁₃FN₂O₅
MW	260.22
InChIKey	GBBJCSTXCAQSSJ-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.78
logP	-1.5663
PSA	104.55
MR	58.1243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.44002
PM7_Total_Energy_ev	-3718.57383
PM7_Electronic_Energy_ev	-22928.25941
PM7_Dipole_Debye	4.19509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	254.64
PM7_COSMO_Volue_cubic_ang	278.92
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	9.213
PM7_Global_Hardness_ev	4.6065
PM7_Global_Softness_ev	0.21708455443395203
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.151625
PM7_Electrophilicity_ev	2.8670856669922933
OPENEYE_Name	1-[(2~{R},3~{R},4~{R},5~{R})-3-fluoro-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)F)C
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)F)n1cc(C)c(=O)[nH]c1=O
InChI	1/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/f/h12H
InChI_3D	1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6-,7-,9-/m1/s1
AuxInfo	1/1/N:9,1,10,2,7,6,5,3,8,4,18,11,12,17,16,13,14,15/F:m/rA:31cCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s2;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s10;s6;s1;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s16;s17;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-.8653,-.5012,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-.1318,2.4083,0;1.2364,5.4098,0;-2.9195,1.9549,0;2.0255,3.1841,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;-3.3519,2.206,0;
Duplicates	CHEMBL105524;CHEMBL458875;CHEMBL475717;CHEMBL1256386;CHEMBL4297338;CHEMBL4303249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105524.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105524.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105524.sdf