CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38585 (12396)

Formula C₆H₄F₂

MW 114.1

InChIKey QUGUFLJIAFISSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

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 2.23

logP 1.9648

PSA 0

MR 26.358

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.99

PM7_Total_Energy_ev -1721.95152

PM7_Electronic_Energy_ev -5919.83867

PM7_Dipole_Debye 0.00128

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -10.122

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 134.81

PM7_COSMO_Volue_cubic_ang 125.41

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 10.122

PM7_Energy_Gap_ev 9.506

PM7_Global_Hardness_ev 4.753

PM7_Global_Softness_ev 0.2103934357248054

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -1.18825

PM7_Electrophilicity_ev 3.032417525773196

OPENEYE_Name 1,4-difluorobenzene

SMILES c1cc(ccc1F)F

Canonical_SMILES Fc1ccc(cc1)F

InChI 1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H

InChI_3D 1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:12nCCCCCCFFHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI38585

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38585.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38585.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38585.sdf

Formula	C₆H₄F₂
MW	114.1
InChIKey	QUGUFLJIAFISSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
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	2.23
logP	1.9648
PSA	0
MR	26.358
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.99
PM7_Total_Energy_ev	-1721.95152
PM7_Electronic_Energy_ev	-5919.83867
PM7_Dipole_Debye	0.00128
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-10.122
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	134.81
PM7_COSMO_Volue_cubic_ang	125.41
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	10.122
PM7_Energy_Gap_ev	9.506
PM7_Global_Hardness_ev	4.753
PM7_Global_Softness_ev	0.2103934357248054
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-1.18825
PM7_Electrophilicity_ev	3.032417525773196
OPENEYE_Name	1,4-difluorobenzene
SMILES	c1cc(ccc1F)F
Canonical_SMILES	Fc1ccc(cc1)F
InChI	1/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
InChI_3D	1S/C6H4F2/c7-5-1-2-6(8)4-3-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2,3,4)(5,6)(7,8)/rA:12nCCCCCCFFHHHH/rB:d1;;s3;s1d3;s2d4;s5;s6;s1;s2;s3;s4;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI38585
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38585.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38585.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38585.sdf