CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38589 (12400)

Formula C₆F₆

MW 186.07

InChIKey ZQBFAOFFOQMSGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.5212

PSA 0

MR 26.19

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.75555

PM7_Total_Energy_ev -3529.7679

PM7_Electronic_Energy_ev -12936.45249

PM7_Dipole_Debye 0.00152

PM7_Point_Group D6h

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -1.652

PM7_COSMO_Area_square_ang 161.74

PM7_COSMO_Volue_cubic_ang 158.43

PM7_Electron_Affinity_ev 1.652

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 9.527

PM7_Global_Hardness_ev 4.7635

PM7_Global_Softness_ev 0.20992967355935763

PM7_Chemical_Potential_ev -6.4155

PM7_Electronigativity_ev 6.4155

PM7_Back_Donation_Energy_ev -1.190875

PM7_Electrophilicity_ev 4.320209955914769

OPENEYE_Name 1,2,3,4,5,6-hexafluorobenzene

SMILES c1(c(c(c(c(c1F)F)F)F)F)F

Canonical_SMILES Fc1c(F)c(F)c(c(c1F)F)F

InChI 1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9

InChI_3D 1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9

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

Duplicates ChEBI38589

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38589.sdf

Formula	C₆F₆
MW	186.07
InChIKey	ZQBFAOFFOQMSGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.5212
PSA	0
MR	26.19
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.75555
PM7_Total_Energy_ev	-3529.7679
PM7_Electronic_Energy_ev	-12936.45249
PM7_Dipole_Debye	0.00152
PM7_Point_Group	D6h
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-1.652
PM7_COSMO_Area_square_ang	161.74
PM7_COSMO_Volue_cubic_ang	158.43
PM7_Electron_Affinity_ev	1.652
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	9.527
PM7_Global_Hardness_ev	4.7635
PM7_Global_Softness_ev	0.20992967355935763
PM7_Chemical_Potential_ev	-6.4155
PM7_Electronigativity_ev	6.4155
PM7_Back_Donation_Energy_ev	-1.190875
PM7_Electrophilicity_ev	4.320209955914769
OPENEYE_Name	1,2,3,4,5,6-hexafluorobenzene
SMILES	c1(c(c(c(c(c1F)F)F)F)F)F
Canonical_SMILES	Fc1c(F)c(F)c(c(c1F)F)F
InChI	1/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChI_3D	1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4,5,6)(7,8,9,10,11,12)/rA:12nCCCCCCFFFFFF/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;
Duplicates	ChEBI38589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38589.sdf