CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39029_s0 (12600)

Formula C₈H₇F₉O

MW 290.14

InChIKey CJFUEPJVIFJOOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

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 0

XLogP3 0

XLogP 3.5

logP 3.6336

PSA 9.23

MR 40.152

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.6521

PM7_Total_Energy_ev -5564.25838

PM7_Electronic_Energy_ev -29746.137

PM7_Dipole_Debye 3.82594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.547

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 221.99

PM7_COSMO_Volue_cubic_ang 254.58

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 10.547

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 2.4961827218549213

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

SMILES C1CC(OC1)C(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@@H]1CCCO1)F

InChI 1/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2

InChI_3D 1S/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,10,11,12,13,14,15,16,17,18,9/E:(9,10)(11,12)(13,14)(15,16,17)/rA:25cCCCCCCCCOFFFFFFFFFHHHHHHH/rB:s1;s1;s2;s4;s5;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s1;s2;s2;s3;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;2.6908,3.3319,0;3.1918,4.1974,0;3.6927,5.0629,0;.5008,1.5426,0;1.3244,2.9673,0;3.0554,1.9655,0;1.8253,3.8328,0;3.5563,2.831,0;2.3263,4.6983,0;4.0572,3.6965,0;2.8272,5.5638,0;4.5582,4.562,0;4.1936,5.9284,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI39029_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39029_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39029_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39029_s0.sdf

Formula	C₈H₇F₉O
MW	290.14
InChIKey	CJFUEPJVIFJOOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
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	0
XLogP3	0
XLogP	3.5
logP	3.6336
PSA	9.23
MR	40.152
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.6521
PM7_Total_Energy_ev	-5564.25838
PM7_Electronic_Energy_ev	-29746.137
PM7_Dipole_Debye	3.82594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.547
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	221.99
PM7_COSMO_Volue_cubic_ang	254.58
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	10.547
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	2.4961827218549213
OPENEYE_Name	(2~{S})-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)tetrahydrofuran
SMILES	C1CC(OC1)C(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@@H]1CCCO1)F
InChI	1/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2
InChI_3D	1S/C8H7F9O/c9-5(10,4-2-1-3-18-4)6(11,12)7(13,14)8(15,16)17/h4H,1-3H2/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,10,11,12,13,14,15,16,17,18,9/E:(9,10)(11,12)(13,14)(15,16,17)/rA:25cCCCCCCCCOFFFFFFFFFHHHHHHH/rB:s1;s1;s2;s4;s5;s6;s7;s3s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s1;s2;s2;s3;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;2.6908,3.3319,0;3.1918,4.1974,0;3.6927,5.0629,0;.5008,1.5426,0;1.3244,2.9673,0;3.0554,1.9655,0;1.8253,3.8328,0;3.5563,2.831,0;2.3263,4.6983,0;4.0572,3.6965,0;2.8272,5.5638,0;4.5582,4.562,0;4.1936,5.9284,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI39029_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39029_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39029_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39029_s0.sdf