CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06683 (6000)

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 -239.46711

PM7_Total_Energy_ev -3718.65391

PM7_Electronic_Energy_ev -23198.65358

PM7_Dipole_Debye 6.26267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 253.42

PM7_COSMO_Volue_cubic_ang 279.75

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 9.211

PM7_Global_Hardness_ev 4.6055

PM7_Global_Softness_ev 0.21713169037020955

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.151375

PM7_Electrophilicity_ev 2.5817231842362394

OPENEYE_Name 1-[(2~{S},3~{R},4~{S},5~{S})-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-/m0/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 DB06683;DB14913

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06683.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06683.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06683.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	-239.46711
PM7_Total_Energy_ev	-3718.65391
PM7_Electronic_Energy_ev	-23198.65358
PM7_Dipole_Debye	6.26267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	253.42
PM7_COSMO_Volue_cubic_ang	279.75
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	9.211
PM7_Global_Hardness_ev	4.6055
PM7_Global_Softness_ev	0.21713169037020955
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.151375
PM7_Electrophilicity_ev	2.5817231842362394
OPENEYE_Name	1-[(2~{S},3~{R},4~{S},5~{S})-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-/m0/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	DB06683;DB14913
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06683.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06683.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06683.sdf