CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01236 (1453)

Formula C₄H₃F₇O

MW 200.07

InChIKey DFEYYRMXOJXZRJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

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 2.18

logP 2.4232

PSA 9.23

MR 22.86

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.03236

PM7_Total_Energy_ev -4087.30586

PM7_Electronic_Energy_ev -16299.75259

PM7_Dipole_Debye 2.69828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.799

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 166.21

PM7_COSMO_Volue_cubic_ang 167.37

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 11.799

PM7_Energy_Gap_ev 11.403

PM7_Global_Hardness_ev 5.7015

PM7_Global_Softness_ev 0.17539244058581074

PM7_Chemical_Potential_ev -6.0975

PM7_Electronigativity_ev 6.0975

PM7_Back_Donation_Energy_ev -1.425375

PM7_Electrophilicity_ev 3.2605021704814523

OPENEYE_Name 1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane

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

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

InChI 1/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2

InChI_3D 1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2

AuxInfo 1/0/N:1,2,3,4,6,7,8,9,10,11,12,5/E:(3,4)(6,7,8,9,10,11)/rA:15nCCCCOFFFFFFFHHH/rB:;s2;s2;s1s2;s1;s3;s3;s3;s4;s4;s4;s1;s1;s2;/rC:;0,-2,0;-1,-2,0;1,-2,0;0,-1,0;0,1,0;-1,-3,0;-1,-1,0;-2,-2,0;1,-1,0;1,-3,0;2,-2,0;.5,0,0;-.5,0,0;0,-2.5,0;

Duplicates DB01236

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01236.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01236.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01236.sdf

Formula	C₄H₃F₇O
MW	200.07
InChIKey	DFEYYRMXOJXZRJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
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	2.18
logP	2.4232
PSA	9.23
MR	22.86
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.03236
PM7_Total_Energy_ev	-4087.30586
PM7_Electronic_Energy_ev	-16299.75259
PM7_Dipole_Debye	2.69828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.799
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	166.21
PM7_COSMO_Volue_cubic_ang	167.37
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	11.799
PM7_Energy_Gap_ev	11.403
PM7_Global_Hardness_ev	5.7015
PM7_Global_Softness_ev	0.17539244058581074
PM7_Chemical_Potential_ev	-6.0975
PM7_Electronigativity_ev	6.0975
PM7_Back_Donation_Energy_ev	-1.425375
PM7_Electrophilicity_ev	3.2605021704814523
OPENEYE_Name	1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane
SMILES	C(OC(C(F)(F)F)C(F)(F)F)F
Canonical_SMILES	FCOC(C(F)(F)F)C(F)(F)F
InChI	1/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
InChI_3D	1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
AuxInfo	1/0/N:1,2,3,4,6,7,8,9,10,11,12,5/E:(3,4)(6,7,8,9,10,11)/rA:15nCCCCOFFFFFFFHHH/rB:;s2;s2;s1s2;s1;s3;s3;s3;s4;s4;s4;s1;s1;s2;/rC:;0,-2,0;-1,-2,0;1,-2,0;0,-1,0;0,1,0;-1,-3,0;-1,-1,0;-2,-2,0;1,-1,0;1,-3,0;2,-2,0;.5,0,0;-.5,0,0;0,-2.5,0;
Duplicates	DB01236
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01236.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01236.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01236.sdf