CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02786 (3054)

Formula C₇H₉FO₅

MW 192.14

InChIKey DGZQZSSRYAJDAX-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP -1.219

PSA 97.99

MR 38.5212

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.96209

PM7_Total_Energy_ev -2923.48136

PM7_Electronic_Energy_ev -14625.46721

PM7_Dipole_Debye 2.0803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.752

PM7_LUMO_Energy_ev -0.398

PM7_COSMO_Area_square_ang 192.2

PM7_COSMO_Volue_cubic_ang 201.97

PM7_Electron_Affinity_ev 0.398

PM7_Ionization_Energy_ev 10.752

PM7_Energy_Gap_ev 10.354

PM7_Global_Hardness_ev 5.177

PM7_Global_Softness_ev 0.19316206297083252

PM7_Chemical_Potential_ev -5.575

PM7_Electronigativity_ev 5.575

PM7_Back_Donation_Energy_ev -1.29425

PM7_Electrophilicity_ev 3.0017988217114158

OPENEYE_Name (1~{R},4~{S},5~{R})-3-fluoro-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid

SMILES C1=C(C(C(CC1(C(=O)O)O)O)O)F

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

InChI 1/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1

AuxInfo 1/1/N:1,4,2,6,5,3,7,13,11,10,8,9,12/E:(11,12)/F:1,4,2,6,5,3,7,13,11,10,9,8,12/rA:22cCCCCCCCOOOOOFHHHHHHHHH/rB:d1;;;s2;s4s5;s1s3s4;d3;s3;s5;s6;s7;s2;s1;s4;s4;s5;s6;s9;s10;s11;s12;/rC:-1.735,0,0;-.8675,-.4975,0;-3.4578,.6979,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-.8675,-1.4975,0;-2.1676,-.2506,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;-4.2902,-.3302,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;

Duplicates DB02786

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02786.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02786.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02786.sdf

Formula	C₇H₉FO₅
MW	192.14
InChIKey	DGZQZSSRYAJDAX-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	-1.219
PSA	97.99
MR	38.5212
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.96209
PM7_Total_Energy_ev	-2923.48136
PM7_Electronic_Energy_ev	-14625.46721
PM7_Dipole_Debye	2.0803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.752
PM7_LUMO_Energy_ev	-0.398
PM7_COSMO_Area_square_ang	192.2
PM7_COSMO_Volue_cubic_ang	201.97
PM7_Electron_Affinity_ev	0.398
PM7_Ionization_Energy_ev	10.752
PM7_Energy_Gap_ev	10.354
PM7_Global_Hardness_ev	5.177
PM7_Global_Softness_ev	0.19316206297083252
PM7_Chemical_Potential_ev	-5.575
PM7_Electronigativity_ev	5.575
PM7_Back_Donation_Energy_ev	-1.29425
PM7_Electrophilicity_ev	3.0017988217114158
OPENEYE_Name	(1~{R},4~{S},5~{R})-3-fluoro-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid
SMILES	C1=C(C(C(CC1(C(=O)O)O)O)O)F
Canonical_SMILES	O[C@@H]1C[C@@](O)(C=C([C@H]1O)F)C(=O)O
InChI	1/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H9FO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h1,4-5,9-10,13H,2H2,(H,11,12)/t4-,5-,7+/m1/s1
AuxInfo	1/1/N:1,4,2,6,5,3,7,13,11,10,8,9,12/E:(11,12)/F:1,4,2,6,5,3,7,13,11,10,9,8,12/rA:22cCCCCCCCOOOOOFHHHHHHHHH/rB:d1;;;s2;s4s5;s1s3s4;d3;s3;s5;s6;s7;s2;s1;s4;s4;s5;s6;s9;s10;s11;s12;/rC:-1.735,0,0;-.8675,-.4975,0;-3.4578,.6979,0;-.8675,1.5129,0;;0,1.0052,0;-1.735,1.0052,0;-4.1021,1.4627,0;-3.798,-.2424,0;1.7237,.3022,0;.605,2.6473,0;-2.34,2.6473,0;-.8675,-1.4975,0;-2.1676,-.2506,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;.4922,.9174,0;-4.2902,-.3302,0;2.0447,-.0811,0;1.0977,2.7322,0;-2.8327,2.7322,0;
Duplicates	DB02786
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02786.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02786.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02786.sdf