CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00556 (596)

Formula C₃F₈

MW 188.03

InChIKey QYSGYZVSCZSLHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 10

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 2.59

logP 2.7463

PSA 0

MR 17.057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.90225

PM7_Total_Energy_ev -4094.80686

PM7_Electronic_Energy_ev -15048.75712

PM7_Dipole_Debye 0.33118

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -14.223

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 144.28

PM7_COSMO_Volue_cubic_ang 143.83

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 14.223

PM7_Energy_Gap_ev 14.09

PM7_Global_Hardness_ev 7.045

PM7_Global_Softness_ev 0.14194464158977999

PM7_Chemical_Potential_ev -7.178

PM7_Electronigativity_ev 7.178

PM7_Back_Donation_Energy_ev -1.76125

PM7_Electrophilicity_ev 3.6567554293825406

OPENEYE_Name 1,1,1,2,2,3,3,3-octafluoropropane

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

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

InChI 1/C3F8/c4-1(5,2(6,7)8)3(9,10)11

InChI_3D 1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11

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

Duplicates DB00556

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00556.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00556.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00556.sdf

Formula	C₃F₈
MW	188.03
InChIKey	QYSGYZVSCZSLHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	10
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	2.59
logP	2.7463
PSA	0
MR	17.057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.90225
PM7_Total_Energy_ev	-4094.80686
PM7_Electronic_Energy_ev	-15048.75712
PM7_Dipole_Debye	0.33118
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-14.223
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	144.28
PM7_COSMO_Volue_cubic_ang	143.83
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	14.223
PM7_Energy_Gap_ev	14.09
PM7_Global_Hardness_ev	7.045
PM7_Global_Softness_ev	0.14194464158977999
PM7_Chemical_Potential_ev	-7.178
PM7_Electronigativity_ev	7.178
PM7_Back_Donation_Energy_ev	-1.76125
PM7_Electrophilicity_ev	3.6567554293825406
OPENEYE_Name	1,1,1,2,2,3,3,3-octafluoropropane
SMILES	C(C(F)(F)F)(C(F)(F)F)(F)F
Canonical_SMILES	FC(C(F)(F)F)(C(F)(F)F)F
InChI	1/C3F8/c4-1(5,2(6,7)8)3(9,10)11
InChI_3D	1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(6,7,8,9,10,11)/rA:11nCCCFFFFFFFF/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;/rC:;1,0,0;-1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;2,0,0;-1,-1,0;-1,1,0;-2,0,0;
Duplicates	DB00556
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00556.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00556.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00556.sdf