CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190039 (104135)

Formula C₄H₂F₆O

MW 180.06

InChIKey VMCHRPIQINOPJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.6004

PSA 9.23

MR 22.297

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.88592

PM7_Total_Energy_ev -3606.69494

PM7_Electronic_Energy_ev -13253.79121

PM7_Dipole_Debye 1.05319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.867

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 159.61

PM7_COSMO_Volue_cubic_ang 154.26

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 10.867

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -5.9895

PM7_Electronigativity_ev 5.9895

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 3.6775100205023064

OPENEYE_Name 1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene

SMILES C(=C(F)F)(C(F)(F)F)OCF

Canonical_SMILES FCOC(=C(F)F)C(F)(F)F

InChI 1/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2

InChI_3D 1S/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2

AuxInfo 1/0/N:3,1,2,4,8,6,7,9,10,11,5/E:(6,7)(8,9,10)/rA:13nCCCCOFFFFFFHH/rB:d1;;s1;s1s3;s2;s2;s3;s4;s4;s4;s3;s3;/rC:;1,0,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;1.5,-.866,0;.5,2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI190039

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190039.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190039.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190039.sdf

Formula	C₄H₂F₆O
MW	180.06
InChIKey	VMCHRPIQINOPJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.6004
PSA	9.23
MR	22.297
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.88592
PM7_Total_Energy_ev	-3606.69494
PM7_Electronic_Energy_ev	-13253.79121
PM7_Dipole_Debye	1.05319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.867
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	159.61
PM7_COSMO_Volue_cubic_ang	154.26
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	10.867
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-5.9895
PM7_Electronigativity_ev	5.9895
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	3.6775100205023064
OPENEYE_Name	1,1,3,3,3-pentafluoro-2-(fluoromethoxy)prop-1-ene
SMILES	C(=C(F)F)(C(F)(F)F)OCF
Canonical_SMILES	FCOC(=C(F)F)C(F)(F)F
InChI	1/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2
InChI_3D	1S/C4H2F6O/c5-1-11-2(3(6)7)4(8,9)10/h1H2
AuxInfo	1/0/N:3,1,2,4,8,6,7,9,10,11,5/E:(6,7)(8,9,10)/rA:13nCCCCOFFFFFFHH/rB:d1;;s1;s1s3;s2;s2;s3;s4;s4;s4;s3;s3;/rC:;1,0,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1.5,.866,0;1.5,-.866,0;.5,2.5981,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI190039
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190039.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190039.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190039.sdf