CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06946 (6277)

Formula C₉H₉FO₄

MW 200.17

InChIKey DWYLYIVEFVSGCP-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 0.3046

PSA 77.76

MR 45.0754

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.61802

PM7_Total_Energy_ev -2873.79952

PM7_Electronic_Energy_ev -14460.47939

PM7_Dipole_Debye 1.51648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.186

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 212.31

PM7_COSMO_Volue_cubic_ang 222.32

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 10.186

PM7_Energy_Gap_ev 9.6

PM7_Global_Hardness_ev 4.8

PM7_Global_Softness_ev 0.20833333333333334

PM7_Chemical_Potential_ev -5.386

PM7_Electronigativity_ev 5.386

PM7_Back_Donation_Energy_ev -1.2

PM7_Electrophilicity_ev 3.0217704166666666

OPENEYE_Name (2~{S},3~{S})-3-(4-fluorophenyl)-2,3-dihydroxy-propanoic acid

SMILES c1cc(ccc1C(C(C(=O)O)O)O)F

Canonical_SMILES O[C@H]([C@@H](C(=O)O)O)c1ccc(cc1)F

InChI 1/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/f/h13H

InChI_3D 1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,14,12,13,10,11/E:(1,2)(3,4)(13,14)/F:1,2,3,4,5,6,8,9,7,14,12,13,11,10/E:(1,2)(3,4)/rA:23cCCCCCCCCCOOOOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s7;s8;s9;s6;s1;s2;s3;s4;s8;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;1,-1,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-2,0;.866,-4,0;1.25,-1.433,0;-1.25,-2.433,0;

Duplicates DB06946

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06946.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06946.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06946.sdf

Formula	C₉H₉FO₄
MW	200.17
InChIKey	DWYLYIVEFVSGCP-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	0.3046
PSA	77.76
MR	45.0754
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.61802
PM7_Total_Energy_ev	-2873.79952
PM7_Electronic_Energy_ev	-14460.47939
PM7_Dipole_Debye	1.51648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.186
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	212.31
PM7_COSMO_Volue_cubic_ang	222.32
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	10.186
PM7_Energy_Gap_ev	9.6
PM7_Global_Hardness_ev	4.8
PM7_Global_Softness_ev	0.20833333333333334
PM7_Chemical_Potential_ev	-5.386
PM7_Electronigativity_ev	5.386
PM7_Back_Donation_Energy_ev	-1.2
PM7_Electrophilicity_ev	3.0217704166666666
OPENEYE_Name	(2~{S},3~{S})-3-(4-fluorophenyl)-2,3-dihydroxy-propanoic acid
SMILES	c1cc(ccc1C(C(C(=O)O)O)O)F
Canonical_SMILES	O[C@H]([C@@H](C(=O)O)O)c1ccc(cc1)F
InChI	1/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/f/h13H
InChI_3D	1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,14,12,13,10,11/E:(1,2)(3,4)(13,14)/F:1,2,3,4,5,6,8,9,7,14,12,13,11,10/E:(1,2)(3,4)/rA:23cCCCCCCCCCOOOOFHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;s7s8;d7;s7;s8;s9;s6;s1;s2;s3;s4;s8;s9;s11;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;0,-1,0;0,-2,0;-.866,-3.5,0;.866,-3.5,0;1,-1,0;-1,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-2,0;.866,-4,0;1.25,-1.433,0;-1.25,-2.433,0;
Duplicates	DB06946
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06946.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06946.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06946.sdf