CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09502 (9009)

Formula C₆H₁₁FO₅

MW 182.15

InChIKey AOYNUTHNTBLRMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP -2.4016

PSA 97.99

MR 35.8542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.97752

PM7_Total_Energy_ev -2827.27698

PM7_Electronic_Energy_ev -13793.21174

PM7_Dipole_Debye 2.65112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.681

PM7_LUMO_Energy_ev -0.134

PM7_COSMO_Area_square_ang 192.65

PM7_COSMO_Volue_cubic_ang 203.01

PM7_Electron_Affinity_ev 0.134

PM7_Ionization_Energy_ev 10.681

PM7_Energy_Gap_ev 10.547

PM7_Global_Hardness_ev 5.2735

PM7_Global_Softness_ev 0.1896273821939888

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -1.318375

PM7_Electrophilicity_ev 2.772452474637338

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2-fluoro-3,4,5,6-tetrahydroxy-hexanal

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

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

InChI 1/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2

InChI_3D 1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,12,7,8,9,10,11/rA:23cCCCCCCOOOOOFHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s2;s4;s5;s6;s3;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;/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;-3,-5.1962,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.366,-1.366,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;

Duplicates DB09502;DB15107

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09502.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09502.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09502.sdf

Formula	C₆H₁₁FO₅
MW	182.15
InChIKey	AOYNUTHNTBLRMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	-2.4016
PSA	97.99
MR	35.8542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.97752
PM7_Total_Energy_ev	-2827.27698
PM7_Electronic_Energy_ev	-13793.21174
PM7_Dipole_Debye	2.65112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.681
PM7_LUMO_Energy_ev	-0.134
PM7_COSMO_Area_square_ang	192.65
PM7_COSMO_Volue_cubic_ang	203.01
PM7_Electron_Affinity_ev	0.134
PM7_Ionization_Energy_ev	10.681
PM7_Energy_Gap_ev	10.547
PM7_Global_Hardness_ev	5.2735
PM7_Global_Softness_ev	0.1896273821939888
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-1.318375
PM7_Electrophilicity_ev	2.772452474637338
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2-fluoro-3,4,5,6-tetrahydroxy-hexanal
SMILES	C(=O)C(C(C(C(CO)O)O)O)F
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O
InChI	1/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2
InChI_3D	1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,12,7,8,9,10,11/rA:23cCCCCCCOOOOOFHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;s2;s4;s5;s6;s3;s1;s2;s2;s3;s4;s5;s6;s8;s9;s10;s11;/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;-3,-5.1962,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;.366,-1.366,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;
Duplicates	DB09502;DB15107
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09502.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09502.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09502.sdf