CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195131 (108327)

Formula C₈H₅F₃O₃

MW 206.13

InChIKey JMYSPFGUBNENSE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

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 2.37

logP 2.2834

PSA 46.53

MR 40.0843

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.46645

PM7_Total_Energy_ev -3333.52459

PM7_Electronic_Energy_ev -15703.12275

PM7_Dipole_Debye 3.91866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.482

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 193.55

PM7_COSMO_Volue_cubic_ang 202.55

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 10.482

PM7_Energy_Gap_ev 9.273

PM7_Global_Hardness_ev 4.6365

PM7_Global_Softness_ev 0.21567993098242208

PM7_Chemical_Potential_ev -5.8455

PM7_Electronigativity_ev 5.8455

PM7_Back_Donation_Energy_ev -1.159125

PM7_Electrophilicity_ev 3.6848776285991587

OPENEYE_Name 2-(trifluoromethoxy)benzoic acid

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

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

InChI 1/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/f/h12H

InChI_3D 1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,13,14,9,10,11/E:(9,10,11)(12,13)/F:1,2,3,4,5,6,7,8,12,13,14,10,9,11/E:(9,10,11)/rA:19nCCCCCCCCOOOFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7;s7;s6s8;s8;s8;s8;s1;s2;s3;s4;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,4.2604,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;

Duplicates ChEBI195131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195131.sdf

Formula	C₈H₅F₃O₃
MW	206.13
InChIKey	JMYSPFGUBNENSE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
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	2.37
logP	2.2834
PSA	46.53
MR	40.0843
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.46645
PM7_Total_Energy_ev	-3333.52459
PM7_Electronic_Energy_ev	-15703.12275
PM7_Dipole_Debye	3.91866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.482
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	193.55
PM7_COSMO_Volue_cubic_ang	202.55
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	10.482
PM7_Energy_Gap_ev	9.273
PM7_Global_Hardness_ev	4.6365
PM7_Global_Softness_ev	0.21567993098242208
PM7_Chemical_Potential_ev	-5.8455
PM7_Electronigativity_ev	5.8455
PM7_Back_Donation_Energy_ev	-1.159125
PM7_Electrophilicity_ev	3.6848776285991587
OPENEYE_Name	2-(trifluoromethoxy)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)OC(F)(F)F
Canonical_SMILES	OC(=O)c1ccccc1OC(F)(F)F
InChI	1/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)/f/h12H
InChI_3D	1S/C8H5F3O3/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,13,14,9,10,11/E:(9,10,11)(12,13)/F:1,2,3,4,5,6,7,8,12,13,14,10,9,11/E:(9,10,11)/rA:19nCCCCCCCCOOOFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;d7;s7;s6s8;s8;s8;s8;s1;s2;s3;s4;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,4.2604,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.7604,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;
Duplicates	ChEBI195131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195131.sdf