CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195119 (108313)

Formula C₇H₉F₃O₂

MW 182.15

InChIKey DGQRYPPBAJNZFZ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.1937

PSA 37.3

MR 35.3518

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.19308

PM7_Total_Energy_ev -2970.32169

PM7_Electronic_Energy_ev -14145.33812

PM7_Dipole_Debye 2.87704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.401

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 177.36

PM7_COSMO_Volue_cubic_ang 190.94

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 11.401

PM7_Energy_Gap_ev 11.572

PM7_Global_Hardness_ev 5.786

PM7_Global_Softness_ev 0.17283097131005876

PM7_Chemical_Potential_ev -5.615

PM7_Electronigativity_ev 5.615

PM7_Back_Donation_Energy_ev -1.4465

PM7_Electrophilicity_ev 2.7245268752160388

OPENEYE_Name 1-(trifluoromethyl)cyclopentanecarboxylic acid

SMILES C(=O)(C1(CCCC1)C(F)(F)F)O

Canonical_SMILES OC(=O)C1(CCCC1)C(F)(F)F

InChI 1/C7H9F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-4H2,(H,11,12)/f/h11H

InChI_3D 1S/C7H9F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-4H2,(H,11,12)

AuxInfo 1/1/N:2,3,4,5,1,6,7,10,11,12,8,9/E:(1,2)(3,4)(8,9,10)(11,12)/F:2,3,4,5,1,6,7,10,11,12,9,8/E:(1,2)(3,4)(8,9,10)/rA:21nCCCCCCCOOFFFHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s7;s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s9;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-3.0122,-.7533,0;-3.0503,1.965,0;-1.3197,2.9674,0;-2.6862,3.3315,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-3.4691,-.9564,0;

Duplicates ChEBI195119

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195119.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195119.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195119.sdf

Formula	C₇H₉F₃O₂
MW	182.15
InChIKey	DGQRYPPBAJNZFZ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.1937
PSA	37.3
MR	35.3518
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.19308
PM7_Total_Energy_ev	-2970.32169
PM7_Electronic_Energy_ev	-14145.33812
PM7_Dipole_Debye	2.87704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.401
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	177.36
PM7_COSMO_Volue_cubic_ang	190.94
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	11.401
PM7_Energy_Gap_ev	11.572
PM7_Global_Hardness_ev	5.786
PM7_Global_Softness_ev	0.17283097131005876
PM7_Chemical_Potential_ev	-5.615
PM7_Electronigativity_ev	5.615
PM7_Back_Donation_Energy_ev	-1.4465
PM7_Electrophilicity_ev	2.7245268752160388
OPENEYE_Name	1-(trifluoromethyl)cyclopentanecarboxylic acid
SMILES	C(=O)(C1(CCCC1)C(F)(F)F)O
Canonical_SMILES	OC(=O)C1(CCCC1)C(F)(F)F
InChI	1/C7H9F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-4H2,(H,11,12)/f/h11H
InChI_3D	1S/C7H9F3O2/c8-7(9,10)6(5(11)12)3-1-2-4-6/h1-4H2,(H,11,12)
AuxInfo	1/1/N:2,3,4,5,1,6,7,10,11,12,8,9/E:(1,2)(3,4)(8,9,10)(11,12)/F:2,3,4,5,1,6,7,10,11,12,9,8/E:(1,2)(3,4)(8,9,10)/rA:21nCCCCCCCOOFFFHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s7;s7;s7;s2;s2;s3;s3;s4;s4;s5;s5;s9;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-3.0122,-.7533,0;-3.0503,1.965,0;-1.3197,2.9674,0;-2.6862,3.3315,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-3.4691,-.9564,0;
Duplicates	ChEBI195119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195119.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195119.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195119.sdf