CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38583 (12394)

Formula C₆H₄F₂

MW 114.1

InChIKey GOYDNIKZWGIXJT-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 -67.77627

PM7_Total_Energy_ev -1721.85515

PM7_Electronic_Energy_ev -5997.0971

PM7_Dipole_Debye 2.78499

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.202

PM7_LUMO_Energy_ev -0.53

PM7_COSMO_Area_square_ang 134.31

PM7_COSMO_Volue_cubic_ang 125.59

PM7_Electron_Affinity_ev 0.53

PM7_Ionization_Energy_ev 10.202

PM7_Energy_Gap_ev 9.672

PM7_Global_Hardness_ev 4.836

PM7_Global_Softness_ev 0.20678246484698098

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -1.209

PM7_Electrophilicity_ev 2.9770425971877583

OPENEYE_Name 1,2-difluorobenzene

SMILES c1ccc(c(c1)F)F

Canonical_SMILES Fc1ccccc1F

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

InChI_3D 1S/C6H4F2/c7-5-3-1-2-4-6(5)8/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;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI38583

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38583.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38583.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38583.sdf

Formula	C₆H₄F₂
MW	114.1
InChIKey	GOYDNIKZWGIXJT-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	-67.77627
PM7_Total_Energy_ev	-1721.85515
PM7_Electronic_Energy_ev	-5997.0971
PM7_Dipole_Debye	2.78499
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.202
PM7_LUMO_Energy_ev	-0.53
PM7_COSMO_Area_square_ang	134.31
PM7_COSMO_Volue_cubic_ang	125.59
PM7_Electron_Affinity_ev	0.53
PM7_Ionization_Energy_ev	10.202
PM7_Energy_Gap_ev	9.672
PM7_Global_Hardness_ev	4.836
PM7_Global_Softness_ev	0.20678246484698098
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-1.209
PM7_Electrophilicity_ev	2.9770425971877583
OPENEYE_Name	1,2-difluorobenzene
SMILES	c1ccc(c(c1)F)F
Canonical_SMILES	Fc1ccccc1F
InChI	1/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H
InChI_3D	1S/C6H4F2/c7-5-3-1-2-4-6(5)8/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;s1;s2;d3;d4s5;s5;s6;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI38583
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38583.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38583.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38583.sdf