CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190386 (2532601)

Formula C₁₇H₁₃F₃O₃S

MW 354.35

InChIKey WCCPKGDHFVGNEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

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 0

XLogP3 0

XLogP 4.25

logP 5.3471

PSA 59.59

MR 84.3405

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.97091

PM7_Total_Energy_ev -4722.79274

PM7_Electronic_Energy_ev -31887.85545

PM7_Dipole_Debye 6.06117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.356

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 318.38

PM7_COSMO_Volue_cubic_ang 384.03

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 10.356

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -5.8975

PM7_Electronigativity_ev 5.8975

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 3.900471711337894

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

SMILES c1ccc(cc1)S(=O)(=O)C(=CC(F)(F)F)c2ccc(cc2)C(=O)C

Canonical_SMILES CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)c1ccccc1

InChI 1/C17H13F3O3S/c1-12(21)13-7-9-14(10-8-13)16(11-17(18,19)20)24(22,23)15-5-3-2-4-6-15/h2-11H,1H3

InChI_3D 1S/C17H13F3O3S/c1-12(21)13-7-9-14(10-8-13)16(11-17(18,19)20)24(22,23)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+

AuxInfo 1/0/N:16,1,2,3,8,9,6,7,4,5,13,15,11,10,12,14,17,21,22,23,18,19,20,24/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)(22,23)/CRV:24.6/rA:37nCCCCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s10w13;s11;s15;s13;d15;;;s17;s17;s17;s12s14d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;1.5126,5.8854,0;2.3801,4.3829,0;2.3832,6.388,0;3.2507,4.8855,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,4.8854,0;3.2566,5.8906,0;0,2.0104,0;-.866,4.5104,0;0,4.0104,0;4.1226,6.3906,0;4.1226,7.3906,0;-1.7321,4.0104,0;4.9887,5.8906,0;-1,3.0104,0;1,3.0104,0;-1.2321,3.1444,0;-2.2321,4.8764,0;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.0793,6.1348,0;2.3794,3.8829,0;2.3817,6.888,0;3.6829,4.6342,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,5.0104,0;3.6226,7.3906,0;4.6226,7.3906,0;4.1226,7.8906,0;

Duplicates CHEMBL5190386

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190386.sdf

Formula	C₁₇H₁₃F₃O₃S
MW	354.35
InChIKey	WCCPKGDHFVGNEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
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	0
XLogP3	0
XLogP	4.25
logP	5.3471
PSA	59.59
MR	84.3405
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.97091
PM7_Total_Energy_ev	-4722.79274
PM7_Electronic_Energy_ev	-31887.85545
PM7_Dipole_Debye	6.06117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.356
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	318.38
PM7_COSMO_Volue_cubic_ang	384.03
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	10.356
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-5.8975
PM7_Electronigativity_ev	5.8975
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	3.900471711337894
OPENEYE_Name	1-[4-[(~{E})-1-(benzenesulfonyl)-3,3,3-trifluoro-prop-1-enyl]phenyl]ethanone
SMILES	c1ccc(cc1)S(=O)(=O)C(=CC(F)(F)F)c2ccc(cc2)C(=O)C
Canonical_SMILES	CC(=O)c1ccc(cc1)/C(=CC(F)(F)F)/S(=O)(=O)c1ccccc1
InChI	1/C17H13F3O3S/c1-12(21)13-7-9-14(10-8-13)16(11-17(18,19)20)24(22,23)15-5-3-2-4-6-15/h2-11H,1H3
InChI_3D	1S/C17H13F3O3S/c1-12(21)13-7-9-14(10-8-13)16(11-17(18,19)20)24(22,23)15-5-3-2-4-6-15/h2-11H,1H3/b16-11+
AuxInfo	1/0/N:16,1,2,3,8,9,6,7,4,5,13,15,11,10,12,14,17,21,22,23,18,19,20,24/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)(22,23)/CRV:24.6/rA:37nCCCCCCCCCCCCCCCCCOOOFFFSHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s10w13;s11;s15;s13;d15;;;s17;s17;s17;s12s14d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s16;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;1.5126,5.8854,0;2.3801,4.3829,0;2.3832,6.388,0;3.2507,4.8855,0;-.8675,1.5027,0;.8675,1.5027,0;1.5155,4.8854,0;3.2566,5.8906,0;0,2.0104,0;-.866,4.5104,0;0,4.0104,0;4.1226,6.3906,0;4.1226,7.3906,0;-1.7321,4.0104,0;4.9887,5.8906,0;-1,3.0104,0;1,3.0104,0;-1.2321,3.1444,0;-2.2321,4.8764,0;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.0793,6.1348,0;2.3794,3.8829,0;2.3817,6.888,0;3.6829,4.6342,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,5.0104,0;3.6226,7.3906,0;4.6226,7.3906,0;4.1226,7.8906,0;
Duplicates	CHEMBL5190386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190386.sdf