CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05791 (5564)

Formula C₈BrF₁₇

MW 498.99

InChIKey WTWWXOGTJWMJHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

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 6.63

logP 6.3482

PSA 0

MR 49.611

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -825.35092

PM7_Total_Energy_ev -9122.4913

PM7_Electronic_Energy_ev -56507.11702

PM7_Dipole_Debye 0.80868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.561

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 266.99

PM7_COSMO_Volue_cubic_ang 333.24

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 11.561

PM7_Energy_Gap_ev 10.085

PM7_Global_Hardness_ev 5.0425

PM7_Global_Softness_ev 0.1983143282102132

PM7_Chemical_Potential_ev -6.5185

PM7_Electronigativity_ev 6.5185

PM7_Back_Donation_Energy_ev -1.260625

PM7_Electrophilicity_ev 4.213271417947447

OPENEYE_Name 1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-octane

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

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

InChI 1/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26

InChI_3D 1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26

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

Duplicates DB05791

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05791.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05791.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05791.sdf

Formula	C₈BrF₁₇
MW	498.99
InChIKey	WTWWXOGTJWMJHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
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	6.63
logP	6.3482
PSA	0
MR	49.611
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-825.35092
PM7_Total_Energy_ev	-9122.4913
PM7_Electronic_Energy_ev	-56507.11702
PM7_Dipole_Debye	0.80868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.561
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	266.99
PM7_COSMO_Volue_cubic_ang	333.24
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	11.561
PM7_Energy_Gap_ev	10.085
PM7_Global_Hardness_ev	5.0425
PM7_Global_Softness_ev	0.1983143282102132
PM7_Chemical_Potential_ev	-6.5185
PM7_Electronigativity_ev	6.5185
PM7_Back_Donation_Energy_ev	-1.260625
PM7_Electrophilicity_ev	4.213271417947447
OPENEYE_Name	1-bromo-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-octane
SMILES	C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
InChI_3D	1S/C8BrF17/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,26,11,12,9,10,15,16,13,14,19,20,17,18,24,25,21,22,23/E:(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26)/rA:26nCCCCCCCCFFFFFFFFFFFFFFFFFBr/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;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;-4,0,0;4,1,0;4,-1,0;5,0,0;
Duplicates	DB05791
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05791.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05791.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05791.sdf