CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31007 (9046)

Formula C₄F₈

MW 200.04

InChIKey BCCOBQSFUDVTJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

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 0

XLogP3 0

XLogP 2.58

logP 2.5412

PSA 0

MR 19.788

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.58137

PM7_Total_Energy_ev -4215.89024

PM7_Electronic_Energy_ev -16229.50696

PM7_Dipole_Debye 0.00054

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -13.29

PM7_LUMO_Energy_ev -0.323

PM7_COSMO_Area_square_ang 155.03

PM7_COSMO_Volue_cubic_ang 158.26

PM7_Electron_Affinity_ev 0.323

PM7_Ionization_Energy_ev 13.29

PM7_Energy_Gap_ev 12.967

PM7_Global_Hardness_ev 6.4835

PM7_Global_Softness_ev 0.1542376802652888

PM7_Chemical_Potential_ev -6.8065

PM7_Electronigativity_ev 6.8065

PM7_Back_Donation_Energy_ev -1.620875

PM7_Electrophilicity_ev 3.5727957314721985

OPENEYE_Name 1,1,2,2,3,3,4,4-octafluorocyclobutane

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

Canonical_SMILES FC1(F)C(F)(F)C(C1(F)F)(F)F

InChI 1/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10

InChI_3D 1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6,7,8,9,10,11,12)/rA:12nCCCCFFFFFFFF/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;1,0,0;1,1,0;0,-1,0;-1,0,0;-1,1,0;0,2,0;2,0,0;1,-1,0;1,2,0;2,1,0;

Duplicates ChEBI31007

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31007.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31007.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31007.sdf

Formula	C₄F₈
MW	200.04
InChIKey	BCCOBQSFUDVTJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
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	0
XLogP3	0
XLogP	2.58
logP	2.5412
PSA	0
MR	19.788
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.58137
PM7_Total_Energy_ev	-4215.89024
PM7_Electronic_Energy_ev	-16229.50696
PM7_Dipole_Debye	0.00054
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-13.29
PM7_LUMO_Energy_ev	-0.323
PM7_COSMO_Area_square_ang	155.03
PM7_COSMO_Volue_cubic_ang	158.26
PM7_Electron_Affinity_ev	0.323
PM7_Ionization_Energy_ev	13.29
PM7_Energy_Gap_ev	12.967
PM7_Global_Hardness_ev	6.4835
PM7_Global_Softness_ev	0.1542376802652888
PM7_Chemical_Potential_ev	-6.8065
PM7_Electronigativity_ev	6.8065
PM7_Back_Donation_Energy_ev	-1.620875
PM7_Electrophilicity_ev	3.5727957314721985
OPENEYE_Name	1,1,2,2,3,3,4,4-octafluorocyclobutane
SMILES	C1(C(C(C1(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC1(F)C(F)(F)C(C1(F)F)(F)F
InChI	1/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10
InChI_3D	1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2,3,4)(5,6,7,8,9,10,11,12)/rA:12nCCCCFFFFFFFF/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;1,0,0;1,1,0;0,-1,0;-1,0,0;-1,1,0;0,2,0;2,0,0;1,-1,0;1,2,0;2,1,0;
Duplicates	ChEBI31007
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31007.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31007.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31007.sdf