CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109030 (9676)

Formula C₁₉H₁₇F₃O₂S

MW 366.4

InChIKey SZHKSRZKPUOAGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

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 4.53

logP 6.2844

PSA 42.52

MR 92.215

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.09682

PM7_Total_Energy_ev -4727.88229

PM7_Electronic_Energy_ev -32415.5107

PM7_Dipole_Debye 5.53569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 354.52

PM7_COSMO_Volue_cubic_ang 404.92

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -5.29

PM7_Electronigativity_ev 5.29

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 3.331440476190476

OPENEYE_Name 1-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene

SMILES c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C)(F)F

InChI 1/C19H17F3O2S/c1-25(23,24)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(10-6-13)19(20,21)22/h5-12H,2-4H2,1H3

InChI_3D 1S/C19H17F3O2S/c1-25(23,24)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(10-6-13)19(20,21)22/h5-12H,2-4H2,1H3

AuxInfo 1/0/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,22,23,24,20,21,25/E:(5,6)(7,8)(9,10)(11,12)(20,21,22)(23,24)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCCOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;s11;;;s19;s19;s19;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;5.5763,-.7903,0;0,3.0104,0;4.3163,-.148,0;4.934,-2.0502,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;

Duplicates CHEMBL109030

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109030.sdf

Formula	C₁₉H₁₇F₃O₂S
MW	366.4
InChIKey	SZHKSRZKPUOAGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
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	4.53
logP	6.2844
PSA	42.52
MR	92.215
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.09682
PM7_Total_Energy_ev	-4727.88229
PM7_Electronic_Energy_ev	-32415.5107
PM7_Dipole_Debye	5.53569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	354.52
PM7_COSMO_Volue_cubic_ang	404.92
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-5.29
PM7_Electronigativity_ev	5.29
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	3.331440476190476
OPENEYE_Name	1-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-4-(trifluoromethyl)benzene
SMILES	c1cc(ccc1C2=C(CCC2)c3ccc(cc3)S(=O)(=O)C)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)C1=C(CCC1)c1ccc(cc1)S(=O)(=O)C)(F)F
InChI	1/C19H17F3O2S/c1-25(23,24)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(10-6-13)19(20,21)22/h5-12H,2-4H2,1H3
InChI_3D	1S/C19H17F3O2S/c1-25(23,24)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(10-6-13)19(20,21)22/h5-12H,2-4H2,1H3
AuxInfo	1/0/N:18,17,15,16,1,2,3,4,5,6,7,8,9,10,11,12,13,14,19,22,23,24,20,21,25/E:(5,6)(7,8)(9,10)(11,12)(20,21,22)(23,24)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCCOOFFFSHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10d13;s13;s14;s15s16;;s11;;;s19;s19;s19;s12s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;.8675,.4975,0;1.9672,-1.0501,0;2.503,-2.7003,0;-.8675,1.5027,0;.8675,1.5027,0;2.9233,-.7397,0;3.4591,-2.3898,0;;1.7619,-2.0288,0;0,2.0104,0;3.6741,-1.4079,0;0,-1.75,0;.8108,-2.3377,0;-.811,-2.3378,0;.5004,-3.2883,0;-.4999,-3.2929,0;5.5763,-.7903,0;0,3.0104,0;4.3163,-.148,0;4.934,-2.0502,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;4.6252,-1.0991,0;-1.3001,.2469,0;1.3001,.2469,0;1.5952,-.716,0;2.3983,-3.1892,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0259,-.2503,0;3.8296,-2.7256,0;-1.2678,-2.5412,0;-1.0608,-1.9047,0;.9895,-3.392,0;.4494,-3.7857,0;-.446,-3.79,0;-.9887,-3.3978,0;5.4219,-.3147,0;5.7307,-1.2658,0;6.0518,-.6358,0;
Duplicates	CHEMBL109030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109030.sdf