CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39424 (12756)

Formula C₈F₁₄O₃

MW 410.08

InChIKey UFFSXJKVKBQEHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 3.722

PSA 43.37

MR 42.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -794.58711

PM7_Total_Energy_ev -8388.75014

PM7_Electronic_Energy_ev -48343.27381

PM7_Dipole_Debye 1.36111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.162

PM7_LUMO_Energy_ev -1.71

PM7_COSMO_Area_square_ang 266.13

PM7_COSMO_Volue_cubic_ang 321.74

PM7_Electron_Affinity_ev 1.71

PM7_Ionization_Energy_ev 12.162

PM7_Energy_Gap_ev 10.452

PM7_Global_Hardness_ev 5.226

PM7_Global_Softness_ev 0.19135093761959435

PM7_Chemical_Potential_ev -6.936

PM7_Electronigativity_ev 6.936

PM7_Back_Donation_Energy_ev -1.3065

PM7_Electrophilicity_ev 4.602764638346728

OPENEYE_Name 2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate

SMILES C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F

Canonical_SMILES O=C(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F

InChI 1/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22

InChI_3D 1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19,20,21,22,23,24,25,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22)(23,24)/rA:25nCCCCCCCCOOOFFFFFFFFFFFFFF/rB:;s1;s2;s3;s4;s5;s6;d1;d2;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-1,-1.7321,0;-1,3.4641,0;-1.5,-2.5981,0;-1.5,4.3301,0;1,0,0;1,1.7321,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1.366,2.0981,0;.366,3.0981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.866,2.9641,0;-.134,3.9641,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-2.366,3.8301,0;-.634,4.8301,0;-2,5.1962,0;

Duplicates ChEBI39424

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39424.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39424.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39424.sdf

Formula	C₈F₁₄O₃
MW	410.08
InChIKey	UFFSXJKVKBQEHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	3.722
PSA	43.37
MR	42.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-794.58711
PM7_Total_Energy_ev	-8388.75014
PM7_Electronic_Energy_ev	-48343.27381
PM7_Dipole_Debye	1.36111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.162
PM7_LUMO_Energy_ev	-1.71
PM7_COSMO_Area_square_ang	266.13
PM7_COSMO_Volue_cubic_ang	321.74
PM7_Electron_Affinity_ev	1.71
PM7_Ionization_Energy_ev	12.162
PM7_Energy_Gap_ev	10.452
PM7_Global_Hardness_ev	5.226
PM7_Global_Softness_ev	0.19135093761959435
PM7_Chemical_Potential_ev	-6.936
PM7_Electronigativity_ev	6.936
PM7_Back_Donation_Energy_ev	-1.3065
PM7_Electrophilicity_ev	4.602764638346728
OPENEYE_Name	2,2,3,3,4,4,4-heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILES	C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
Canonical_SMILES	O=C(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI	1/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
InChI_3D	1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,12,13,14,15,16,17,18,19,20,21,22,23,24,25,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20,21,22)(23,24)/rA:25nCCCCCCCCOOOFFFFFFFFFFFFFF/rB:;s1;s2;s3;s4;s5;s6;d1;d2;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-1,-1.7321,0;-1,3.4641,0;-1.5,-2.5981,0;-1.5,4.3301,0;1,0,0;1,1.7321,0;-.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1.366,2.0981,0;.366,3.0981,0;-.134,-2.2321,0;-1.866,-1.2321,0;-1.866,2.9641,0;-.134,3.9641,0;-.634,-3.0981,0;-2.366,-2.0981,0;-2,-3.4641,0;-2.366,3.8301,0;-.634,4.8301,0;-2,5.1962,0;
Duplicates	ChEBI39424
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39424.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39424.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39424.sdf