CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01629 (1866)

Formula C₉H₁₁FN₂O₆

MW 262.2

InChIKey FHIDNBAQOFJWCA-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.52

logP -2.7128

PSA 124.78

MR 54.2271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.15929

PM7_Total_Energy_ev -3863.56934

PM7_Electronic_Energy_ev -23156.132

PM7_Dipole_Debye 7.71984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 245.69

PM7_COSMO_Volue_cubic_ang 269.88

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 3.0412065574668565

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

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

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

InChI 1/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/f/h11H

InChI_3D 1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

AuxInfo 1/1/N:1,9,2,7,5,6,3,8,4,18,10,11,17,15,16,12,13,14/F:m/rA:29cCCCCCCCCCNNOOOOOOFHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s9;s2;s1;s5;s6;s7;s8;s9;s9;s10;s15;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;-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;2.739,2.9527,0;-2.9195,1.9549,0;-.8653,-.5012,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates DB01629

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01629.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01629.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01629.sdf

Formula	C₉H₁₁FN₂O₆
MW	262.2
InChIKey	FHIDNBAQOFJWCA-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.52
logP	-2.7128
PSA	124.78
MR	54.2271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.15929
PM7_Total_Energy_ev	-3863.56934
PM7_Electronic_Energy_ev	-23156.132
PM7_Dipole_Debye	7.71984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	245.69
PM7_COSMO_Volue_cubic_ang	269.88
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	3.0412065574668565
OPENEYE_Name	1-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-fluoro-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C2C(C(C(O2)CO)O)O)F
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(F)c(=O)[nH]c1=O
InChI	1/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/f/h11H
InChI_3D	1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
AuxInfo	1/1/N:1,9,2,7,5,6,3,8,4,18,10,11,17,15,16,12,13,14/F:m/rA:29cCCCCCCCCCNNOOOOOOFHHHHHHHHHHH/rB:d1;s2;;;s5;s5;s6;s7;s3s4;s1s4s8;d3;d4;s7s8;s5;s6;s9;s2;s1;s5;s6;s7;s8;s9;s9;s10;s15;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;-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;2.739,2.9527,0;-2.9195,1.9549,0;-.8653,-.5012,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;2.1675,-.2506,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	DB01629
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01629.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01629.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01629.sdf