CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38872 (12526)

Formula C₈Cl₂F₁₆

MW 470.99

InChIKey GFQXWORJCNTDPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

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 6.93

logP 6.4614

PSA 0

MR 51.282

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -801.43409

PM7_Total_Energy_ev -8968.4608

PM7_Electronic_Energy_ev -56153.81878

PM7_Dipole_Debye 0.03926

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.381

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 272

PM7_COSMO_Volue_cubic_ang 341.37

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 12.381

PM7_Energy_Gap_ev 11.098

PM7_Global_Hardness_ev 5.549

PM7_Global_Softness_ev 0.18021265092809516

PM7_Chemical_Potential_ev -6.832

PM7_Electronigativity_ev 6.832

PM7_Back_Donation_Energy_ev -1.38725

PM7_Electrophilicity_ev 4.205823031176789

OPENEYE_Name 1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-octane

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

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

InChI 1/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26

InChI_3D 1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,25,26,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)/rA:26nCCCCCCCCFFFFFFFFFFFFFFFFClCl/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;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;-3,-1,0;-3,1,0;4,1,0;4,-1,0;-4,0,0;5,0,0;

Duplicates ChEBI38872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38872.sdf

Formula	C₈Cl₂F₁₆
MW	470.99
InChIKey	GFQXWORJCNTDPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
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	6.93
logP	6.4614
PSA	0
MR	51.282
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-801.43409
PM7_Total_Energy_ev	-8968.4608
PM7_Electronic_Energy_ev	-56153.81878
PM7_Dipole_Debye	0.03926
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.381
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	272
PM7_COSMO_Volue_cubic_ang	341.37
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	12.381
PM7_Energy_Gap_ev	11.098
PM7_Global_Hardness_ev	5.549
PM7_Global_Softness_ev	0.18021265092809516
PM7_Chemical_Potential_ev	-6.832
PM7_Electronigativity_ev	6.832
PM7_Back_Donation_Energy_ev	-1.38725
PM7_Electrophilicity_ev	4.205823031176789
OPENEYE_Name	1,8-dichloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-octane
SMILES	C(C(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F)(C(C(C(F)(F)Cl)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(Cl)(F)F)(F)F)(F)F)(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)F
InChI	1/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26
InChI_3D	1S/C8Cl2F16/c9-7(23,24)5(19,20)3(15,16)1(11,12)2(13,14)4(17,18)6(21,22)8(10,25)26
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,25,26,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)/rA:26nCCCCCCCCFFFFFFFFFFFFFFFFClCl/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;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;-3,-1,0;-3,1,0;4,1,0;4,-1,0;-4,0,0;5,0,0;
Duplicates	ChEBI38872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38872.sdf