CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39023_s0 (12598)

Formula C₈F₁₆O

MW 416.08

InChIKey FYJQJMIEZVMYSD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

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 1

XLogP3 0

XLogP 5.18

logP 5.014

PSA 9.23

MR 40.661

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -811.7455

PM7_Total_Energy_ev -8729.48896

PM7_Electronic_Energy_ev -52451.97849

PM7_Dipole_Debye 0.81971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.382

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 247.65

PM7_COSMO_Volue_cubic_ang 301.93

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 13.382

PM7_Energy_Gap_ev 12.226

PM7_Global_Hardness_ev 6.113

PM7_Global_Softness_ev 0.16358580075249468

PM7_Chemical_Potential_ev -7.269

PM7_Electronigativity_ev 7.269

PM7_Back_Donation_Energy_ev -1.52825

PM7_Electrophilicity_ev 4.321802797317193

OPENEYE_Name (5~{S})-2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)tetrahydrofuran

SMILES C1(C(C(OC1(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F

Canonical_SMILES FC(C(C([C@@]1(F)OC(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F

InChI 1/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6

InChI_3D 1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6/t6-/m1/s1

AuxInfo 1/0/N:6,5,1,7,2,3,8,4,19,20,17,18,10,11,21,22,12,13,14,23,24,25,15,16,9/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21,22)(23,24)/rA:25cCCCCCCCCOFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s5;s6;s7;s3s4;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-2.6874,5.062,0;.5008,1.5426,0;.1037,-.9946,0;-.9785,-.2062,0;1.9793,-.2095,0;.8962,-.9944,0;-1.2203,.5456,0;1.8142,1.8173,0;2.2261,.5435,0;-2.049,1.9649,0;-.3183,2.9673,0;-2.5502,2.8302,0;-.8196,3.8326,0;-3.0514,3.6955,0;-1.3208,4.698,0;-3.5527,4.5608,0;-1.822,5.5633,0;-3.1886,5.9273,0;

Duplicates ChEBI39023_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39023_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39023_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39023_s0.sdf

Formula	C₈F₁₆O
MW	416.08
InChIKey	FYJQJMIEZVMYSD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
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	1
XLogP3	0
XLogP	5.18
logP	5.014
PSA	9.23
MR	40.661
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-811.7455
PM7_Total_Energy_ev	-8729.48896
PM7_Electronic_Energy_ev	-52451.97849
PM7_Dipole_Debye	0.81971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.382
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	247.65
PM7_COSMO_Volue_cubic_ang	301.93
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	13.382
PM7_Energy_Gap_ev	12.226
PM7_Global_Hardness_ev	6.113
PM7_Global_Softness_ev	0.16358580075249468
PM7_Chemical_Potential_ev	-7.269
PM7_Electronigativity_ev	7.269
PM7_Back_Donation_Energy_ev	-1.52825
PM7_Electrophilicity_ev	4.321802797317193
OPENEYE_Name	(5~{S})-2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)tetrahydrofuran
SMILES	C1(C(C(OC1(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C([C@@]1(F)OC(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F
InChI	1/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6
InChI_3D	1S/C8F16O/c9-1(10,4(15,16)7(20,21)22)2(11,12)6(19)3(13,14)5(17,18)8(23,24)25-6/t6-/m1/s1
AuxInfo	1/0/N:6,5,1,7,2,3,8,4,19,20,17,18,10,11,21,22,12,13,14,23,24,25,15,16,9/E:(9,10)(11,12)(13,14)(15,16)(17,18)(20,21,22)(23,24)/rA:25cCCCCCCCCOFFFFFFFFFFFFFFFF/rB:s1;s1;s2;s3;s5;s6;s7;s3s4;s1;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;-1.6849,3.3314,0;-2.1861,4.1967,0;-2.6874,5.062,0;.5008,1.5426,0;.1037,-.9946,0;-.9785,-.2062,0;1.9793,-.2095,0;.8962,-.9944,0;-1.2203,.5456,0;1.8142,1.8173,0;2.2261,.5435,0;-2.049,1.9649,0;-.3183,2.9673,0;-2.5502,2.8302,0;-.8196,3.8326,0;-3.0514,3.6955,0;-1.3208,4.698,0;-3.5527,4.5608,0;-1.822,5.5633,0;-3.1886,5.9273,0;
Duplicates	ChEBI39023_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39023_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39023_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39023_s0.sdf