CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188810 (103094)

Formula C₈H₆F₂O₂

MW 172.13

InChIKey QJHKWBPLEYMJPT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.3529

PSA 18.46

MR 37.573

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.2989

PM7_Total_Energy_ev -2584.43804

PM7_Electronic_Energy_ev -11446.34422

PM7_Dipole_Debye 2.71969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 177.43

PM7_COSMO_Volue_cubic_ang 175.73

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.7171156562177057

OPENEYE_Name 5-(difluoromethyl)-1,3-benzodioxole

SMILES c1cc2c(cc1C(F)F)OCO2

Canonical_SMILES FC(c1ccc2c(c1)OCO2)F

InChI 1/C8H6F2O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,8H,4H2

InChI_3D 1S/C8H6F2O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,8H,4H2

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,11,12,9,10/E:(9,10)/rA:18nCCCCCCCCOOFFHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5s7;s6s7;s8;s8;s1;s2;s3;s7;s7;s8;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;2.6938,.311,0;2.6938,-1.3184,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.298,-1.7576,0;

Duplicates ChEBI188810

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188810.sdf

Formula	C₈H₆F₂O₂
MW	172.13
InChIKey	QJHKWBPLEYMJPT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.3529
PSA	18.46
MR	37.573
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.2989
PM7_Total_Energy_ev	-2584.43804
PM7_Electronic_Energy_ev	-11446.34422
PM7_Dipole_Debye	2.71969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	177.43
PM7_COSMO_Volue_cubic_ang	175.73
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.7171156562177057
OPENEYE_Name	5-(difluoromethyl)-1,3-benzodioxole
SMILES	c1cc2c(cc1C(F)F)OCO2
Canonical_SMILES	FC(c1ccc2c(c1)OCO2)F
InChI	1/C8H6F2O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,8H,4H2
InChI_3D	1S/C8H6F2O2/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,8H,4H2
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,11,12,9,10/E:(9,10)/rA:18nCCCCCCCCOOFFHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s5s7;s6s7;s8;s8;s1;s2;s3;s7;s7;s8;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.8653,-1.507,0;2.6938,.311,0;2.6938,-1.3184,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-1.298,-1.7576,0;
Duplicates	ChEBI188810
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188810.sdf