CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03586_s0 (3866)

Formula C₅H₈FO₅

MW 167.12

InChIKey CSWSGZBYLQUXQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP -2.2867

PSA 90.15

MR 29.8182

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.32183

PM7_Total_Energy_ev -2665.38859

PM7_Electronic_Energy_ev -12405.86418

PM7_Dipole_Debye 6.66229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.081

PM7_LUMO_Energy_ev 5.255

PM7_COSMO_Area_square_ang 165.1

PM7_COSMO_Volue_cubic_ang 169.56

PM7_Electron_Affinity_ev -5.255

PM7_Ionization_Energy_ev 4.081

PM7_Energy_Gap_ev 9.336

PM7_Global_Hardness_ev 4.668

PM7_Global_Softness_ev 0.21422450728363324

PM7_Chemical_Potential_ev 0.587

PM7_Electronigativity_ev -0.587

PM7_Back_Donation_Energy_ev -1.167

PM7_Electrophilicity_ev 0.03690756212510711

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

SMILES C1(C(C(OC(C1O)F)[O-])O)O

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

InChI 1/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1

InChI_3D 1S/C5H9FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-10H/t1-,2-,3+,4+,5+/m0/s1

AuxInfo 1/0/N:1,3,2,5,4,11,8,10,9,6,7/CRV:10-1/rA:19cCCCCCO-OOOOFHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s1;s2;s3;s4;s5;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.852,1.3271,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates DB03586_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03586_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03586_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03586_s0.sdf

Formula	C₅H₈FO₅
MW	167.12
InChIKey	CSWSGZBYLQUXQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	-2.2867
PSA	90.15
MR	29.8182
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.32183
PM7_Total_Energy_ev	-2665.38859
PM7_Electronic_Energy_ev	-12405.86418
PM7_Dipole_Debye	6.66229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.081
PM7_LUMO_Energy_ev	5.255
PM7_COSMO_Area_square_ang	165.1
PM7_COSMO_Volue_cubic_ang	169.56
PM7_Electron_Affinity_ev	-5.255
PM7_Ionization_Energy_ev	4.081
PM7_Energy_Gap_ev	9.336
PM7_Global_Hardness_ev	4.668
PM7_Global_Softness_ev	0.21422450728363324
PM7_Chemical_Potential_ev	0.587
PM7_Electronigativity_ev	-0.587
PM7_Back_Donation_Energy_ev	-1.167
PM7_Electrophilicity_ev	0.03690756212510711
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{S})-6-fluoro-3,4,5-trihydroxy-tetrahydropyran-2-olate
SMILES	C1(C(C(OC(C1O)F)[O-])O)O
Canonical_SMILES	O[C@H]1[C@H](O)O[C@H]([C@H]([C@@H]1O)O)F
InChI	1/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1
InChI_3D	1S/C5H9FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-10H/t1-,2-,3+,4+,5+/m0/s1
AuxInfo	1/0/N:1,3,2,5,4,11,8,10,9,6,7/CRV:10-1/rA:19cCCCCCO-OOOOFHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s3;s5;s1;s2;s3;s4;s5;s8;s9;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.852,1.3271,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	DB03586_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03586_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03586_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03586_s0.sdf