CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42700 (13165)

Formula C₆H₁₁FO₄

MW 166.15

InChIKey IRKXGKIPOMIQOD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP -1.2166

PSA 69.92

MR 33.4634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.75099

PM7_Total_Energy_ev -2532.5664

PM7_Electronic_Energy_ev -12519.2863

PM7_Dipole_Debye 4.53906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.771

PM7_LUMO_Energy_ev 1.047

PM7_COSMO_Area_square_ang 176.17

PM7_COSMO_Volue_cubic_ang 183.22

PM7_Electron_Affinity_ev -1.047

PM7_Ionization_Energy_ev 10.771

PM7_Energy_Gap_ev 11.818

PM7_Global_Hardness_ev 5.909

PM7_Global_Softness_ev 0.16923337282112033

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.47725

PM7_Electrophilicity_ev 2.0002575731934336

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

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

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

InChI 1/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3

InChI_3D 1S/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1

AuxInfo 1/0/N:6,4,3,2,1,5,11,9,8,10,7/rA:22cCCCCCCOOOOFHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s5;s3;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;/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;1.8525,.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;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;

Duplicates ChEBI42700

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42700.sdf

Formula	C₆H₁₁FO₄
MW	166.15
InChIKey	IRKXGKIPOMIQOD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	-1.2166
PSA	69.92
MR	33.4634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.75099
PM7_Total_Energy_ev	-2532.5664
PM7_Electronic_Energy_ev	-12519.2863
PM7_Dipole_Debye	4.53906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.771
PM7_LUMO_Energy_ev	1.047
PM7_COSMO_Area_square_ang	176.17
PM7_COSMO_Volue_cubic_ang	183.22
PM7_Electron_Affinity_ev	-1.047
PM7_Ionization_Energy_ev	10.771
PM7_Energy_Gap_ev	11.818
PM7_Global_Hardness_ev	5.909
PM7_Global_Softness_ev	0.16923337282112033
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.47725
PM7_Electrophilicity_ev	2.0002575731934336
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3-fluoro-6-methyl-tetrahydropyran-2,4,5-triol
SMILES	C1(C(C(OC(C1F)O)C)O)O
Canonical_SMILES	C[C@@H]1O[C@H](O)[C@H]([C@@H]([C@@H]1O)O)F
InChI	1/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3
InChI_3D	1S/C6H11FO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,1H3/t2-,3-,4+,5-,6-/m0/s1
AuxInfo	1/0/N:6,4,3,2,1,5,11,9,8,10,7/rA:22cCCCCCCOOOOFHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s4s5;s1;s2;s5;s3;s1;s2;s3;s4;s5;s6;s6;s6;s8;s9;s10;/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;1.8525,.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;-1.6454,3.614,0;.9521,-1.8113,0;-1.9551,-1.2359,0;.8933,2.8253,0;
Duplicates	ChEBI42700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42700.sdf