CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01189_s0 (1394)

Formula C₃H₂F₆O

MW 168.05

InChIKey DPYMFVXJLLWWEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.0835

PSA 9.23

MR 17.964

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.17862

PM7_Total_Energy_ev -3485.36156

PM7_Electronic_Energy_ev -12183.21189

PM7_Dipole_Debye 1.83809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.681

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 149.05

PM7_COSMO_Volue_cubic_ang 140.06

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 12.681

PM7_Energy_Gap_ev 12.355

PM7_Global_Hardness_ev 6.1775

PM7_Global_Softness_ev 0.16187778227438285

PM7_Chemical_Potential_ev -6.5035

PM7_Electronigativity_ev 6.5035

PM7_Back_Donation_Energy_ev -1.544375

PM7_Electrophilicity_ev 3.423351861594496

OPENEYE_Name (2~{R})-2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane

SMILES C(C(F)(F)F)(OC(F)F)F

Canonical_SMILES FC(O[C@@H](C(F)(F)F)F)F

InChI 1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H

InChI_3D 1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,7,8,9,10,4/E:(5,6)(7,8,9)/rA:12cCCCOFFFFFFHH/rB:;s1;s1s2;s1;s2;s2;s3;s3;s3;s1;s2;/rC:;-2,0,0;1,0,0;-1,0,0;0,-1,0;-2,-1,0;-2,1,0;1,1,0;1,-1,0;2,0,0;0,.5,0;-2.5,0,0;

Duplicates DB01189_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01189_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01189_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01189_s0.sdf

Formula	C₃H₂F₆O
MW	168.05
InChIKey	DPYMFVXJLLWWEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.0835
PSA	9.23
MR	17.964
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.17862
PM7_Total_Energy_ev	-3485.36156
PM7_Electronic_Energy_ev	-12183.21189
PM7_Dipole_Debye	1.83809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.681
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	149.05
PM7_COSMO_Volue_cubic_ang	140.06
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	12.681
PM7_Energy_Gap_ev	12.355
PM7_Global_Hardness_ev	6.1775
PM7_Global_Softness_ev	0.16187778227438285
PM7_Chemical_Potential_ev	-6.5035
PM7_Electronigativity_ev	6.5035
PM7_Back_Donation_Energy_ev	-1.544375
PM7_Electrophilicity_ev	3.423351861594496
OPENEYE_Name	(2~{R})-2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane
SMILES	C(C(F)(F)F)(OC(F)F)F
Canonical_SMILES	FC(O[C@@H](C(F)(F)F)F)F
InChI	1/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H
InChI_3D	1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H/t1-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,7,8,9,10,4/E:(5,6)(7,8,9)/rA:12cCCCOFFFFFFHH/rB:;s1;s1s2;s1;s2;s2;s3;s3;s3;s1;s2;/rC:;-2,0,0;1,0,0;-1,0,0;0,-1,0;-2,-1,0;-2,1,0;1,1,0;1,-1,0;2,0,0;0,.5,0;-2.5,0,0;
Duplicates	DB01189_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01189_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01189_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01189_s0.sdf