CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31617 (9605)

Formula C₆H₁₁FO₅

MW 182.15

InChIKey ZCXUVYAZINUVJD-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 -263.69406

PM7_Total_Energy_ev -2827.60572

PM7_Electronic_Energy_ev -14231.55785

PM7_Dipole_Debye 1.93918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.752

PM7_LUMO_Energy_ev 1.112

PM7_COSMO_Area_square_ang 183.88

PM7_COSMO_Volue_cubic_ang 192.85

PM7_Electron_Affinity_ev -1.112

PM7_Ionization_Energy_ev 10.752

PM7_Energy_Gap_ev 11.864

PM7_Global_Hardness_ev 5.932

PM7_Global_Softness_ev 0.16857720836142953

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.483

PM7_Electrophilicity_ev 1.9582265677680377

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},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 ChEBI31617;ChEBI49128;ChEBI49131;ChEBI49132;ChEBI49140_s0;ChEBI49143;ChEBI49145;ChEBI49148;ChEBI49152;ChEBI49153_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31617.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31617.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31617.sdf

Formula	C₆H₁₁FO₅
MW	182.15
InChIKey	ZCXUVYAZINUVJD-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	-263.69406
PM7_Total_Energy_ev	-2827.60572
PM7_Electronic_Energy_ev	-14231.55785
PM7_Dipole_Debye	1.93918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.752
PM7_LUMO_Energy_ev	1.112
PM7_COSMO_Area_square_ang	183.88
PM7_COSMO_Volue_cubic_ang	192.85
PM7_Electron_Affinity_ev	-1.112
PM7_Ionization_Energy_ev	10.752
PM7_Energy_Gap_ev	11.864
PM7_Global_Hardness_ev	5.932
PM7_Global_Softness_ev	0.16857720836142953
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.483
PM7_Electrophilicity_ev	1.9582265677680377
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},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	ChEBI31617;ChEBI49128;ChEBI49131;ChEBI49132;ChEBI49140_s0;ChEBI49143;ChEBI49145;ChEBI49148;ChEBI49152;ChEBI49153_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31617.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31617.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31617.sdf