CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07304 (6719)

Formula C₁₂H₇F₃O₄

MW 272.18

InChIKey PSLFQKRPFOCZHR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.5434

PSA 59.67

MR 57.7863

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.87947

PM7_Total_Energy_ev -4146.04173

PM7_Electronic_Energy_ev -23419.30487

PM7_Dipole_Debye 4.42136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.508

PM7_LUMO_Energy_ev -1.263

PM7_COSMO_Area_square_ang 249.95

PM7_COSMO_Volue_cubic_ang 276.54

PM7_Electron_Affinity_ev 1.263

PM7_Ionization_Energy_ev 9.508

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 3.5177210733778046

OPENEYE_Name 5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid

SMILES c1ccc(c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F

Canonical_SMILES OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F

InChI 1/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)/f/h16H

InChI_3D 1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,17,18,19,13,15,14,16/E:(13,14,15)(16,17)/F:1,2,3,4,5,6,7,9,8,10,11,12,17,18,19,15,13,14,16/E:(13,14,15)/rA:26nCCCCCCCCCCCCOOOOFFFHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;;d11;s9s10;s11;s8s12;s12;s12;s12;s1;s2;s3;s4;s5;s6;s15;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.3788,4.3969,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.1676,3.4195,0;-1.3563,4.1857,0;.5986,4.6081,0;-.59,5.3744,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;

Duplicates DB07304

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07304.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07304.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07304.sdf

Formula	C₁₂H₇F₃O₄
MW	272.18
InChIKey	PSLFQKRPFOCZHR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.5434
PSA	59.67
MR	57.7863
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.87947
PM7_Total_Energy_ev	-4146.04173
PM7_Electronic_Energy_ev	-23419.30487
PM7_Dipole_Debye	4.42136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.508
PM7_LUMO_Energy_ev	-1.263
PM7_COSMO_Area_square_ang	249.95
PM7_COSMO_Volue_cubic_ang	276.54
PM7_Electron_Affinity_ev	1.263
PM7_Ionization_Energy_ev	9.508
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	3.5177210733778046
OPENEYE_Name	5-[2-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F
Canonical_SMILES	OC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F
InChI	1/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)/f/h16H
InChI_3D	1S/C12H7F3O4/c13-12(14,15)19-9-4-2-1-3-7(9)8-5-6-10(18-8)11(16)17/h1-6H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11,12,17,18,19,13,15,14,16/E:(13,14,15)(16,17)/F:1,2,3,4,5,6,7,9,8,10,11,12,17,18,19,15,13,14,16/E:(13,14,15)/rA:26nCCCCCCCCCCCCOOOOFFFHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;;d11;s9s10;s11;s8s12;s12;s12;s12;s1;s2;s3;s4;s5;s6;s15;/rC:-2.9537,.8939,0;-3.1677,1.8708,0;-2.0024,.5853,0;-2.423,2.5459,0;;1.0015,0,0;-1.2577,1.2604,0;-1.4642,2.2441,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-.3788,4.3969,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-.1676,3.4195,0;-1.3563,4.1857,0;.5986,4.6081,0;-.59,5.3744,0;-3.3241,.5581,0;-3.644,2.023,0;-1.8975,.0964,0;-2.53,3.0343,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;
Duplicates	DB07304
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07304.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07304.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07304.sdf