CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38847 (12511)

Formula C₇F₁₆

MW 388.07

InChIKey LGUZHRODIJCVOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 5.29

logP 5.2875

PSA 0

MR 36.845

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -787.69276

PM7_Total_Energy_ev -8311.85973

PM7_Electronic_Energy_ev -47457.90008

PM7_Dipole_Debye 0.21979

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.171

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 232.34

PM7_COSMO_Volue_cubic_ang 279.58

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 14.171

PM7_Energy_Gap_ev 13.717

PM7_Global_Hardness_ev 6.8585

PM7_Global_Softness_ev 0.14580447619741926

PM7_Chemical_Potential_ev -7.3125

PM7_Electronigativity_ev 7.3125

PM7_Back_Donation_Energy_ev -1.714625

PM7_Electrophilicity_ev 3.898276317707954

OPENEYE_Name 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane

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

Canonical_SMILES FC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F

InChI 1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23

InChI_3D 1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21,22,23)/rA:23nCCCCCCCFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;3,1,0;3,-1,0;4,0,0;-3,-1,0;-3,1,0;-4,0,0;

Duplicates ChEBI38847

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38847.sdf

Formula	C₇F₁₆
MW	388.07
InChIKey	LGUZHRODIJCVOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	5.29
logP	5.2875
PSA	0
MR	36.845
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-787.69276
PM7_Total_Energy_ev	-8311.85973
PM7_Electronic_Energy_ev	-47457.90008
PM7_Dipole_Debye	0.21979
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.171
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	232.34
PM7_COSMO_Volue_cubic_ang	279.58
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	14.171
PM7_Energy_Gap_ev	13.717
PM7_Global_Hardness_ev	6.8585
PM7_Global_Softness_ev	0.14580447619741926
PM7_Chemical_Potential_ev	-7.3125
PM7_Electronigativity_ev	7.3125
PM7_Back_Donation_Energy_ev	-1.714625
PM7_Electrophilicity_ev	3.898276317707954
OPENEYE_Name	1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane
SMILES	C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F
InChI	1/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23
InChI_3D	1S/C7F16/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)23
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21,22,23)/rA:23nCCCCCCCFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-1,-1,0;-1,1,0;2,1,0;2,-1,0;-2,-1,0;-2,1,0;3,1,0;3,-1,0;4,0,0;-3,-1,0;-3,1,0;-4,0,0;
Duplicates	ChEBI38847
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38847.sdf