CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16764 (13100)

Formula C₂₀H₁₃FO₆

MW 368.32

InChIKey FRSWCCBXIHFKKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.6753

PSA 93.06

MR 93.247

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.93086

PM7_Total_Energy_ev -4868.2712

PM7_Electronic_Energy_ev -35521.99315

PM7_Dipole_Debye 4.58797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 353.39

PM7_COSMO_Volue_cubic_ang 409.08

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 3.128698235840297

OPENEYE_Name [3-fluoro-2-(3-hydroxybenzoyl)oxy-phenyl] 3-hydroxybenzoate

SMILES c1cc(cc(c1)O)C(=O)Oc2cccc(c2OC(=O)c3cccc(c3)O)F

Canonical_SMILES Oc1cccc(c1)C(=O)Oc1c(cccc1F)OC(=O)c1cccc(c1)O

InChI 1/C20H13FO6/c21-16-8-3-9-17(26-19(24)12-4-1-6-14(22)10-12)18(16)27-20(25)13-5-2-7-15(23)11-13/h1-11,22-23H

InChI_3D 1S/C20H13FO6/c21-16-8-3-9-17(26-19(24)12-4-1-6-14(22)10-12)18(16)27-20(25)13-5-2-7-15(23)11-13/h1-11,22-23H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14,15,18,16,17,19,20,27,23,24,21,22,25,26/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;;;s4d10;s5d11;d6s10;d7s11;s8;d16;d9s17;s12;s13;d19;d20;s14;s15;s16s19;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:-.8675,.4975,0;.8572,-4.5076,0;5.1998,-.0063,0;;1.7225,-4.0064,0;-.8675,1.5027,0;-.0126,-4.0037,0;4.3323,.4912,0;5.1998,-1.0115,0;.8675,1.5027,0;.8571,-2.5024,0;.8675,.4975,0;1.7269,-3.0064,0;0,2.0104,0;-.017,-2.9986,0;3.4648,-.0063,0;3.4648,-1.0115,0;4.3323,-1.5192,0;1.7328,-.0038,0;2.5944,-2.5089,0;1.7313,-1.0038,0;3.4589,-3.0115,0;0,3.0104,0;-.8823,-2.4973,0;2.5995,.495,0;2.5974,-1.5089,0;4.3323,-2.5192,0;-1.3001,.2469,0;.8571,-5.0076,0;5.6325,.2444,0;0,-.5,0;2.1551,-4.257,0;-1.3012,1.7514,0;-.4453,-4.2543,0;4.3323,.9912,0;5.6336,-1.2602,0;1.3012,1.7514,0;.8594,-2.0025,0;-.433,3.2604,0;-1.3157,-2.7466,0;

Duplicates DB16764

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16764.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16764.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16764.sdf

Formula	C₂₀H₁₃FO₆
MW	368.32
InChIKey	FRSWCCBXIHFKKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.6753
PSA	93.06
MR	93.247
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.93086
PM7_Total_Energy_ev	-4868.2712
PM7_Electronic_Energy_ev	-35521.99315
PM7_Dipole_Debye	4.58797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	353.39
PM7_COSMO_Volue_cubic_ang	409.08
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	3.128698235840297
OPENEYE_Name	[3-fluoro-2-(3-hydroxybenzoyl)oxy-phenyl] 3-hydroxybenzoate
SMILES	c1cc(cc(c1)O)C(=O)Oc2cccc(c2OC(=O)c3cccc(c3)O)F
Canonical_SMILES	Oc1cccc(c1)C(=O)Oc1c(cccc1F)OC(=O)c1cccc(c1)O
InChI	1/C20H13FO6/c21-16-8-3-9-17(26-19(24)12-4-1-6-14(22)10-12)18(16)27-20(25)13-5-2-7-15(23)11-13/h1-11,22-23H
InChI_3D	1S/C20H13FO6/c21-16-8-3-9-17(26-19(24)12-4-1-6-14(22)10-12)18(16)27-20(25)13-5-2-7-15(23)11-13/h1-11,22-23H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,10,11,12,13,14,15,18,16,17,19,20,27,23,24,21,22,25,26/rA:40nCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHH/rB:;;d1;d2;s1;s2;d3;s3;;;s4d10;s5d11;d6s10;d7s11;s8;d16;d9s17;s12;s13;d19;d20;s14;s15;s16s19;s17s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:-.8675,.4975,0;.8572,-4.5076,0;5.1998,-.0063,0;;1.7225,-4.0064,0;-.8675,1.5027,0;-.0126,-4.0037,0;4.3323,.4912,0;5.1998,-1.0115,0;.8675,1.5027,0;.8571,-2.5024,0;.8675,.4975,0;1.7269,-3.0064,0;0,2.0104,0;-.017,-2.9986,0;3.4648,-.0063,0;3.4648,-1.0115,0;4.3323,-1.5192,0;1.7328,-.0038,0;2.5944,-2.5089,0;1.7313,-1.0038,0;3.4589,-3.0115,0;0,3.0104,0;-.8823,-2.4973,0;2.5995,.495,0;2.5974,-1.5089,0;4.3323,-2.5192,0;-1.3001,.2469,0;.8571,-5.0076,0;5.6325,.2444,0;0,-.5,0;2.1551,-4.257,0;-1.3012,1.7514,0;-.4453,-4.2543,0;4.3323,.9912,0;5.6336,-1.2602,0;1.3012,1.7514,0;.8594,-2.0025,0;-.433,3.2604,0;-1.3157,-2.7466,0;
Duplicates	DB16764
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16764.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16764.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16764.sdf