CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04694 (5016)

Formula C₉H₁₅FO₉

MW 286.21

InChIKey KOWJBKIDVGQXJZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.8

logP -4.0676

PSA 167.91

MR 53.1796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.01548

PM7_Total_Energy_ev -4431.299

PM7_Electronic_Energy_ev -28264.83472

PM7_Dipole_Debye 0.70235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.647

PM7_LUMO_Energy_ev -0.067

PM7_COSMO_Area_square_ang 263.2

PM7_COSMO_Volue_cubic_ang 299.28

PM7_Electron_Affinity_ev 0.067

PM7_Ionization_Energy_ev 10.647

PM7_Energy_Gap_ev 10.58

PM7_Global_Hardness_ev 5.29

PM7_Global_Softness_ev 0.1890359168241966

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -1.3225

PM7_Electrophilicity_ev 2.712424291115312

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R},6~{S})-3-fluoro-2,4,5-trihydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(C(C(C(C(O1)C(C(CO)O)O)O)O)F)O)O

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

InChI 1/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/f/h16H

InChI_3D 1S/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/t2-,3-,4-,5-,6+,7-,9+/m1/s1

AuxInfo 1/1/N:7,9,8,3,2,5,4,1,6,19,16,18,17,14,13,10,12,15,11/E:(16,17)/F:7,9,8,3,2,5,4,1,6,19,16,18,17,14,13,12,10,15,11/rA:34cCCCCCCCCCOOOOOOOOOFHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;;s5;s7s8;d1;s5s6;s1;s2;s3;s6;s7;s8;s9;s4;s2;s3;s4;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-2.5903,1.1954,0;-3.5748,1.0198,0;2.1987,2.6108,0;0,2.0104,0;.5734,3.2096,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5903,1.1954,0;-5.5437,.6687,0;-2.7659,2.1799,0;-3.3992,.0354,0;1.8525,.6702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;-4.647,1.3365,0;-4.4714,.352,0;-2.5025,.7032,0;-3.6626,1.5121,0;.7463,3.6788,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9125,1.5778,0;-5.8659,1.0511,0;-2.3835,2.502,0;-3.7816,-.2868,0;

Duplicates DB04694

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04694.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04694.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04694.sdf

Formula	C₉H₁₅FO₉
MW	286.21
InChIKey	KOWJBKIDVGQXJZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.8
logP	-4.0676
PSA	167.91
MR	53.1796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.01548
PM7_Total_Energy_ev	-4431.299
PM7_Electronic_Energy_ev	-28264.83472
PM7_Dipole_Debye	0.70235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.647
PM7_LUMO_Energy_ev	-0.067
PM7_COSMO_Area_square_ang	263.2
PM7_COSMO_Volue_cubic_ang	299.28
PM7_Electron_Affinity_ev	0.067
PM7_Ionization_Energy_ev	10.647
PM7_Energy_Gap_ev	10.58
PM7_Global_Hardness_ev	5.29
PM7_Global_Softness_ev	0.1890359168241966
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-1.3225
PM7_Electrophilicity_ev	2.712424291115312
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{S})-3-fluoro-2,4,5-trihydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(C(C(C(C(O1)C(C(CO)O)O)O)O)F)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@](O)(C(=O)O)[C@@H]([C@@H]([C@H]1O)O)F)O)O
InChI	1/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/f/h16H
InChI_3D	1S/C9H15FO9/c10-7-5(15)4(14)6(3(13)2(12)1-11)19-9(7,18)8(16)17/h2-7,11-15,18H,1H2,(H,16,17)/t2-,3-,4-,5-,6+,7-,9+/m1/s1
AuxInfo	1/1/N:7,9,8,3,2,5,4,1,6,19,16,18,17,14,13,10,12,15,11/E:(16,17)/F:7,9,8,3,2,5,4,1,6,19,16,18,17,14,13,12,10,15,11/rA:34cCCCCCCCCCOOOOOOOOOFHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;;s5;s7s8;d1;s5s6;s1;s2;s3;s6;s7;s8;s9;s4;s2;s3;s4;s5;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;/rC:1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5592,.8443,0;-2.5903,1.1954,0;-3.5748,1.0198,0;2.1987,2.6108,0;0,2.0104,0;.5734,3.2096,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5903,1.1954,0;-5.5437,.6687,0;-2.7659,2.1799,0;-3.3992,.0354,0;1.8525,.6702,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;-4.647,1.3365,0;-4.4714,.352,0;-2.5025,.7032,0;-3.6626,1.5121,0;.7463,3.6788,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9125,1.5778,0;-5.8659,1.0511,0;-2.3835,2.502,0;-3.7816,-.2868,0;
Duplicates	DB04694
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04694.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04694.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04694.sdf