CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186787 (2528652)

Formula C₁₇H₁₂BrF₃O₃S

MW 433.24

InChIKey GYFHYQFMTSSTBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 6.1096

PSA 59.59

MR 92.0405

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.35805

PM7_Total_Energy_ev -4931.73106

PM7_Electronic_Energy_ev -33846.37185

PM7_Dipole_Debye 4.64533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -1.546

PM7_COSMO_Area_square_ang 342.52

PM7_COSMO_Volue_cubic_ang 413.51

PM7_Electron_Affinity_ev 1.546

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.85

PM7_Electronigativity_ev 5.85

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.9756621747211898

OPENEYE_Name 1-[4-[(~{E})-1-(4-bromophenyl)sulfonyl-3,3,3-trifluoro-prop-1-enyl]phenyl]ethanone

SMILES c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)Br)C(=O)C

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)/C(=C/C(F)(F)F)/c1ccc(cc1)C(=O)C

InChI 1/C17H12BrF3O3S/c1-11(22)12-2-4-13(5-3-12)16(10-17(19,20)21)25(23,24)15-8-6-14(18)7-9-15/h2-10H,1H3

InChI_3D 1S/C17H12BrF3O3S/c1-11(22)12-2-4-13(5-3-12)16(10-17(19,20)21)25(23,24)15-8-6-14(18)7-9-15/h2-10H,1H3/b16-10+

AuxInfo 1/0/N:16,3,4,1,2,7,8,5,6,13,15,10,9,12,11,14,17,25,21,22,23,18,19,20,24/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)(23,24)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCCOOOFFFSBrHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;s15;s13;d15;;;s17;s17;s17;s11s14d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-2.2475,0;1.7291,-3.75,0;3.4672,-2.7501,0;2.5997,-4.2526,0;;0,2.0104,0;1.7321,-2.75,0;3.4731,-3.7552,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;.366,-3.116,0;1.366,-1.384,0;.134,-3.25,0;-1.866,-3.25,0;-.866,-4.25,0;.866,-2.25,0;4.3391,-4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-1.7475,0;1.2958,-3.9994,0;3.8995,-2.4988,0;2.5982,-4.7526,0;-1.299,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates CHEMBL5186787

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186787.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186787.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186787.sdf

Formula	C₁₇H₁₂BrF₃O₃S
MW	433.24
InChIKey	GYFHYQFMTSSTBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	6.1096
PSA	59.59
MR	92.0405
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.35805
PM7_Total_Energy_ev	-4931.73106
PM7_Electronic_Energy_ev	-33846.37185
PM7_Dipole_Debye	4.64533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-1.546
PM7_COSMO_Area_square_ang	342.52
PM7_COSMO_Volue_cubic_ang	413.51
PM7_Electron_Affinity_ev	1.546
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.85
PM7_Electronigativity_ev	5.85
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.9756621747211898
OPENEYE_Name	1-[4-[(~{E})-1-(4-bromophenyl)sulfonyl-3,3,3-trifluoro-prop-1-enyl]phenyl]ethanone
SMILES	c1cc(ccc1C(=CC(F)(F)F)S(=O)(=O)c2ccc(cc2)Br)C(=O)C
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)/C(=C/C(F)(F)F)/c1ccc(cc1)C(=O)C
InChI	1/C17H12BrF3O3S/c1-11(22)12-2-4-13(5-3-12)16(10-17(19,20)21)25(23,24)15-8-6-14(18)7-9-15/h2-10H,1H3
InChI_3D	1S/C17H12BrF3O3S/c1-11(22)12-2-4-13(5-3-12)16(10-17(19,20)21)25(23,24)15-8-6-14(18)7-9-15/h2-10H,1H3/b16-10+
AuxInfo	1/0/N:16,3,4,1,2,7,8,5,6,13,15,10,9,12,11,14,17,25,21,22,23,18,19,20,24/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)(23,24)/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCCOOOFFFSBrHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;s9w13;s10;s15;s13;d15;;;s17;s17;s17;s11s14d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,-2.2475,0;1.7291,-3.75,0;3.4672,-2.7501,0;2.5997,-4.2526,0;;0,2.0104,0;1.7321,-2.75,0;3.4731,-3.7552,0;-.866,-2.25,0;0,-1.75,0;0,3.0104,0;-.866,3.5104,0;-.866,-3.25,0;.866,3.5104,0;.366,-3.116,0;1.366,-1.384,0;.134,-3.25,0;-1.866,-3.25,0;-.866,-4.25,0;.866,-2.25,0;4.3391,-4.2552,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-1.7475,0;1.2958,-3.9994,0;3.8995,-2.4988,0;2.5982,-4.7526,0;-1.299,-2,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	CHEMBL5186787
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186787.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186787.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186787.sdf