CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02228 (2484)

Formula C₆H₁₁FO₅

MW 182.15

InChIKey ZCXUVYAZINUVJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.35

logP -2.2442

PSA 90.15

MR 34.6252

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.41782

PM7_Total_Energy_ev -2827.56557

PM7_Electronic_Energy_ev -14260.17665

PM7_Dipole_Debye 4.01572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.865

PM7_LUMO_Energy_ev 0.944

PM7_COSMO_Area_square_ang 187.27

PM7_COSMO_Volue_cubic_ang 195.14

PM7_Electron_Affinity_ev -0.944

PM7_Ionization_Energy_ev 10.865

PM7_Energy_Gap_ev 11.809

PM7_Global_Hardness_ev 5.9045

PM7_Global_Softness_ev 0.1693623507494284

PM7_Chemical_Potential_ev -4.9605

PM7_Electronigativity_ev 4.9605

PM7_Back_Donation_Energy_ev -1.476125

PM7_Electrophilicity_ev 2.083712443898721

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R},6~{R})-3-fluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol

SMILES C1(C(C(OC(C1F)O)CO)O)O

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

InChI 1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2

InChI_3D 1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1

AuxInfo 1/0/N:6,4,3,2,1,5,12,11,9,8,10,7/rA:23cCCCCCCOOOOOFHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s5;s6;s3;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-1.8182,4.0831,0;1.8525,.6702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates DB02228;DB04084;DB04282;DB04483

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02228.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02228.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02228.sdf

Formula	C₆H₁₁FO₅
MW	182.15
InChIKey	ZCXUVYAZINUVJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.35
logP	-2.2442
PSA	90.15
MR	34.6252
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.41782
PM7_Total_Energy_ev	-2827.56557
PM7_Electronic_Energy_ev	-14260.17665
PM7_Dipole_Debye	4.01572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.865
PM7_LUMO_Energy_ev	0.944
PM7_COSMO_Area_square_ang	187.27
PM7_COSMO_Volue_cubic_ang	195.14
PM7_Electron_Affinity_ev	-0.944
PM7_Ionization_Energy_ev	10.865
PM7_Energy_Gap_ev	11.809
PM7_Global_Hardness_ev	5.9045
PM7_Global_Softness_ev	0.1693623507494284
PM7_Chemical_Potential_ev	-4.9605
PM7_Electronigativity_ev	4.9605
PM7_Back_Donation_Energy_ev	-1.476125
PM7_Electrophilicity_ev	2.083712443898721
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R},6~{R})-3-fluoro-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(OC(C1F)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)F
InChI	1/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2
InChI_3D	1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
AuxInfo	1/0/N:6,4,3,2,1,5,12,11,9,8,10,7/rA:23cCCCCCCOOOOOFHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s5;s6;s3;s1;s2;s3;s4;s5;s6;s6;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2132,2.441,0;-1.8182,4.0831,0;1.8525,.6702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	DB02228;DB04084;DB04282;DB04483
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02228.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02228.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02228.sdf