CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195607 (2538344)

Formula C₁₁H₈F₆O₂S

MW 318.24

InChIKey CRERDFYLXHUYLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.8633

PSA 42.52

MR 59.516

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.09291

PM7_Total_Energy_ev -5020.88595

PM7_Electronic_Energy_ev -26939.79263

PM7_Dipole_Debye 7.94405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.534

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 284.47

PM7_COSMO_Volue_cubic_ang 311.22

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 10.534

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -5.9135

PM7_Electronigativity_ev 5.9135

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 3.7841664592576563

OPENEYE_Name 1,3-bis(trifluoromethyl)-5-(vinylsulfonylmethyl)benzene

SMILES c1c(cc(cc1C(F)(F)F)C(F)(F)F)CS(=O)(=O)C=C

Canonical_SMILES C=CS(=O)(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C11H8F6O2S/c1-2-20(18,19)6-7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-5H,1,6H2

InChI_3D 1S/C11H8F6O2S/c1-2-20(18,19)6-7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-5H,1,6H2

AuxInfo 1/0/N:7,8,1,2,3,9,4,5,6,10,11,14,15,16,17,18,19,12,13,20/E:(3,4)(8,9)(10,11)(12,13,14,15,16,17)(18,19)/CRV:20.6/rA:28nCCCCCCCCCCCOOFFFFFFSHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s4;s5;s6;;;s10;s10;s10;s11;s11;s11;s8s9d12d13;s1;s2;s3;s7;s7;s8;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3301,-.5075,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-3.0994,.3603,0;-2.0968,-1.3703,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7628,-.7582,0;-4.3309,-.0075,0;-3.4627,-1.5063,0;-1.4822,-.4364,0;-1.9834,.4289,0;

Duplicates CHEMBL5195607

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195607.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195607.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195607.sdf

Formula	C₁₁H₈F₆O₂S
MW	318.24
InChIKey	CRERDFYLXHUYLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.8633
PSA	42.52
MR	59.516
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.09291
PM7_Total_Energy_ev	-5020.88595
PM7_Electronic_Energy_ev	-26939.79263
PM7_Dipole_Debye	7.94405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.534
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	284.47
PM7_COSMO_Volue_cubic_ang	311.22
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	10.534
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-5.9135
PM7_Electronigativity_ev	5.9135
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	3.7841664592576563
OPENEYE_Name	1,3-bis(trifluoromethyl)-5-(vinylsulfonylmethyl)benzene
SMILES	c1c(cc(cc1C(F)(F)F)C(F)(F)F)CS(=O)(=O)C=C
Canonical_SMILES	C=CS(=O)(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C11H8F6O2S/c1-2-20(18,19)6-7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-5H,1,6H2
InChI_3D	1S/C11H8F6O2S/c1-2-20(18,19)6-7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h2-5H,1,6H2
AuxInfo	1/0/N:7,8,1,2,3,9,4,5,6,10,11,14,15,16,17,18,19,12,13,20/E:(3,4)(8,9)(10,11)(12,13,14,15,16,17)(18,19)/CRV:20.6/rA:28nCCCCCCCCCCCOOFFFFFFSHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;s4;s5;s6;;;s10;s10;s10;s11;s11;s11;s8s9d12d13;s1;s2;s3;s7;s7;s8;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-4.3301,-.5075,0;-3.4634,-1.0063,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-3.0994,.3603,0;-2.0968,-1.3703,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-2.5981,-.505,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7628,-.7582,0;-4.3309,-.0075,0;-3.4627,-1.5063,0;-1.4822,-.4364,0;-1.9834,.4289,0;
Duplicates	CHEMBL5195607
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195607.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195607.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195607.sdf