CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46796 (13697)

Formula C₇HF₅O₂

MW 212.08

InChIKey YZERDTREOUSUHF-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 15

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 1.98

logP 2.0803

PSA 37.3

MR 33.1913

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.67071

PM7_Total_Energy_ev -3791.48917

PM7_Electronic_Energy_ev -15825.58122

PM7_Dipole_Debye 1.2032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.147

PM7_LUMO_Energy_ev -1.983

PM7_COSMO_Area_square_ang 183.61

PM7_COSMO_Volue_cubic_ang 185.5

PM7_Electron_Affinity_ev 1.983

PM7_Ionization_Energy_ev 11.147

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -6.565

PM7_Electronigativity_ev 6.565

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 4.7031018114360545

OPENEYE_Name 2,3,4,5,6-pentafluorobenzoic acid

SMILES c1(c(c(c(c(c1F)F)F)F)F)C(=O)O

Canonical_SMILES Fc1c(F)c(C(=O)O)c(c(c1F)F)F

InChI 1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/f/h13H

InChI_3D 1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,12,13,14,8,9/E:(2,3)(4,5)(8,9)(10,11)(13,14)/F:1,2,3,4,5,6,7,10,11,12,13,14,9,8/E:(2,3)(4,5)(8,9)(10,11)/rA:15nCCCCCCCOOFFFFFH/rB:d1;s1;s2;d3;d4s5;s1;d7;s7;s2;s3;s4;s5;s6;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-2,0;

Duplicates ChEBI46796

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46796.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46796.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46796.sdf

Formula	C₇HF₅O₂
MW	212.08
InChIKey	YZERDTREOUSUHF-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	15
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	1.98
logP	2.0803
PSA	37.3
MR	33.1913
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.67071
PM7_Total_Energy_ev	-3791.48917
PM7_Electronic_Energy_ev	-15825.58122
PM7_Dipole_Debye	1.2032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.147
PM7_LUMO_Energy_ev	-1.983
PM7_COSMO_Area_square_ang	183.61
PM7_COSMO_Volue_cubic_ang	185.5
PM7_Electron_Affinity_ev	1.983
PM7_Ionization_Energy_ev	11.147
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-6.565
PM7_Electronigativity_ev	6.565
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	4.7031018114360545
OPENEYE_Name	2,3,4,5,6-pentafluorobenzoic acid
SMILES	c1(c(c(c(c(c1F)F)F)F)F)C(=O)O
Canonical_SMILES	Fc1c(F)c(C(=O)O)c(c(c1F)F)F
InChI	1/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)/f/h13H
InChI_3D	1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,12,13,14,8,9/E:(2,3)(4,5)(8,9)(10,11)(13,14)/F:1,2,3,4,5,6,7,10,11,12,13,14,9,8/E:(2,3)(4,5)(8,9)(10,11)/rA:15nCCCCCCCOOFFFFFH/rB:d1;s1;s2;d3;d4s5;s1;d7;s7;s2;s3;s4;s5;s6;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-.866,-1.5,0;.866,-1.5,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;.866,-2,0;
Duplicates	ChEBI46796
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46796.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46796.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46796.sdf