CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15302 (12371)

Formula C₆H₁₁FO₄

MW 166.15

InChIKey SQTFKIKSQNCWGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP -1.374

PSA 77.76

MR 34.6924

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.09092

PM7_Total_Energy_ev -2532.23457

PM7_Electronic_Energy_ev -12096.05134

PM7_Dipole_Debye 3.51728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.522

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 181.67

PM7_COSMO_Volue_cubic_ang 190.88

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 10.522

PM7_Energy_Gap_ev 10.505

PM7_Global_Hardness_ev 5.2525

PM7_Global_Softness_ev 0.19038553069966682

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -1.313125

PM7_Electrophilicity_ev 2.643277510709186

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

SMILES C(=O)C(C(C(C(C)O)O)O)F

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

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

InChI_3D 1S/C6H11FO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,1H3/t3-,4+,5+,6-/m0/s1

AuxInfo 1/0/N:2,1,4,3,6,5,11,7,8,10,9/rA:22cCCCCCCOOOOFHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s4;s5;s6;s3;s1;s2;s2;s2;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.366,-1.366,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates DB15302

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15302.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15302.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15302.sdf

Formula	C₆H₁₁FO₄
MW	166.15
InChIKey	SQTFKIKSQNCWGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	-1.374
PSA	77.76
MR	34.6924
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.09092
PM7_Total_Energy_ev	-2532.23457
PM7_Electronic_Energy_ev	-12096.05134
PM7_Dipole_Debye	3.51728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.522
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	181.67
PM7_COSMO_Volue_cubic_ang	190.88
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	10.522
PM7_Energy_Gap_ev	10.505
PM7_Global_Hardness_ev	5.2525
PM7_Global_Softness_ev	0.19038553069966682
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-1.313125
PM7_Electrophilicity_ev	2.643277510709186
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S})-2-fluoro-3,4,5-trihydroxy-hexanal
SMILES	C(=O)C(C(C(C(C)O)O)O)F
Canonical_SMILES	O=C[C@H]([C@@H]([C@@H]([C@@H](O)C)O)O)F
InChI	1/C6H11FO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,1H3
InChI_3D	1S/C6H11FO4/c1-3(9)5(10)6(11)4(7)2-8/h2-6,9-11H,1H3/t3-,4+,5+,6-/m0/s1
AuxInfo	1/0/N:2,1,4,3,6,5,11,7,8,10,9/rA:22cCCCCCCOOOOFHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s4;s5;s6;s3;s1;s2;s2;s2;s3;s4;s5;s6;s8;s9;s10;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.366,-1.366,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	DB15302
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15302.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15302.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15302.sdf