CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192780 (106323)

Formula C₇H₂BrF₅

MW 261

InChIKey XDEPVFFKOVDUNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

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 3.49

logP 3.277

PSA 0

MR 39.068

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.42098

PM7_Total_Energy_ev -3436.80631

PM7_Electronic_Energy_ev -14091.24104

PM7_Dipole_Debye 1.80777

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.571

PM7_LUMO_Energy_ev -1.668

PM7_COSMO_Area_square_ang 193.51

PM7_COSMO_Volue_cubic_ang 201.04

PM7_Electron_Affinity_ev 1.668

PM7_Ionization_Energy_ev 10.571

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -6.1195

PM7_Electronigativity_ev 6.1195

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 4.20625409974166

OPENEYE_Name 1-(bromomethyl)-2,3,4,5,6-pentafluoro-benzene

SMILES c1(c(c(c(c(c1F)F)F)F)F)CBr

Canonical_SMILES BrCc1c(F)c(F)c(c(c1F)F)F

InChI 1/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2

InChI_3D 1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2

AuxInfo 1/0/N:7,1,2,3,4,5,6,13,8,9,10,11,12/E:(3,4)(5,6)(9,10)(11,12)/rA:15nCCCCCCCFFFFFBrHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-2,0;-.5,-1,0;.5,-1,0;

Duplicates ChEBI192780

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192780.sdf

Formula	C₇H₂BrF₅
MW	261
InChIKey	XDEPVFFKOVDUNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
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	3.49
logP	3.277
PSA	0
MR	39.068
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.42098
PM7_Total_Energy_ev	-3436.80631
PM7_Electronic_Energy_ev	-14091.24104
PM7_Dipole_Debye	1.80777
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.571
PM7_LUMO_Energy_ev	-1.668
PM7_COSMO_Area_square_ang	193.51
PM7_COSMO_Volue_cubic_ang	201.04
PM7_Electron_Affinity_ev	1.668
PM7_Ionization_Energy_ev	10.571
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-6.1195
PM7_Electronigativity_ev	6.1195
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	4.20625409974166
OPENEYE_Name	1-(bromomethyl)-2,3,4,5,6-pentafluoro-benzene
SMILES	c1(c(c(c(c(c1F)F)F)F)F)CBr
Canonical_SMILES	BrCc1c(F)c(F)c(c(c1F)F)F
InChI	1/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
InChI_3D	1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
AuxInfo	1/0/N:7,1,2,3,4,5,6,13,8,9,10,11,12/E:(3,4)(5,6)(9,10)(11,12)/rA:15nCCCCCCCFFFFFBrHH/rB:d1;s1;s2;d3;d4s5;s1;s2;s3;s4;s5;s6;s7;s7;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-2,0;-.5,-1,0;.5,-1,0;
Duplicates	ChEBI192780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192780.sdf