CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07759 (7241)

Formula C₁₂H₇F₃O₃

MW 256.19

InChIKey IJPNRBZMRINMMR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.6636

PSA 50.44

MR 56.1053

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.72123

PM7_Total_Energy_ev -3850.8247

PM7_Electronic_Energy_ev -20714.09183

PM7_Dipole_Debye 3.05111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.747

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 244.61

PM7_COSMO_Volue_cubic_ang 261.21

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 9.747

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -5.55

PM7_Electronigativity_ev 5.55

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 3.6695854181558256

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

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

Canonical_SMILES OC(=O)c1ccc(o1)c1ccccc1C(F)(F)F

InChI 1/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)/f/h16H

InChI_3D 1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,13,15,14/E:(13,14,15)(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,15,13,14/E:(13,14,15)/rA:25nCCCCCCCCCCCCOOOFFFHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;s8;d11;s9s10;s11;s12;s12;s12;s1;s2;s3;s4;s5;s6;s15;/rC:-3.667,1.1254,0;-3.8811,2.1022,0;-2.7158,.8168,0;-3.1363,2.7773,0;;1.0015,0,0;-1.9711,1.4919,0;-2.1776,2.4756,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.4367,3.1472,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-2.1083,3.8881,0;-.765,2.4063,0;-.6958,3.8189,0;-4.0375,.7896,0;-4.3574,2.2544,0;-2.6109,.3279,0;-3.2434,3.2657,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;

Duplicates DB07759

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07759.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07759.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07759.sdf

Formula	C₁₂H₇F₃O₃
MW	256.19
InChIKey	IJPNRBZMRINMMR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.6636
PSA	50.44
MR	56.1053
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.72123
PM7_Total_Energy_ev	-3850.8247
PM7_Electronic_Energy_ev	-20714.09183
PM7_Dipole_Debye	3.05111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.747
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	244.61
PM7_COSMO_Volue_cubic_ang	261.21
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	9.747
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-5.55
PM7_Electronigativity_ev	5.55
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	3.6695854181558256
OPENEYE_Name	5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILES	c1ccc(c(c1)c2ccc(o2)C(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccc(o1)c1ccccc1C(F)(F)F
InChI	1/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)/f/h16H
InChI_3D	1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,13,15,14/E:(13,14,15)(16,17)/F:1,2,3,4,5,6,7,8,9,10,11,12,16,17,18,15,13,14/E:(13,14,15)/rA:25nCCCCCCCCCCCCOOOFFFHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6;s10;s8;d11;s9s10;s11;s12;s12;s12;s1;s2;s3;s4;s5;s6;s15;/rC:-3.667,1.1254,0;-3.8811,2.1022,0;-2.7158,.8168,0;-3.1363,2.7773,0;;1.0015,0,0;-1.9711,1.4919,0;-2.1776,2.4756,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;-1.4367,3.1472,0;3.007,.5893,0;.5008,1.5426,0;2.4741,2.2373,0;-2.1083,3.8881,0;-.765,2.4063,0;-.6958,3.8189,0;-4.0375,.7896,0;-4.3574,2.2544,0;-2.6109,.3279,0;-3.2434,3.2657,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9498,2.3912,0;
Duplicates	DB07759
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07759.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07759.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07759.sdf