CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109761_t0 (10510)

Formula C₁₂H₁₁F₃N₂S

MW 272.29

InChIKey JAEBJUDIVGJYFZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.7633

PSA 53.98

MR 64.6047

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.04045

PM7_Total_Energy_ev -3568.65409

PM7_Electronic_Energy_ev -19602.81528

PM7_Dipole_Debye 3.97772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 276.71

PM7_COSMO_Volue_cubic_ang 298

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.9322170624281885

OPENEYE_Name 4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)SCCc2c[nH]cn2)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)SCCc1c[nH]cn1)(F)F

InChI 1/C12H11F3N2S/c13-12(14,15)9-2-1-3-11(6-9)18-5-4-10-7-16-8-17-10/h1-3,6-8H,4-5H2,(H,16,17)/f/h16H

InChI_3D 1S/C12H11F3N2S/c13-12(14,15)9-2-1-3-11(6-9)18-5-4-10-7-16-8-17-10/h1-3,6-8H,4-5H2,(H,16,17)

AuxInfo 1/1/N:1,2,3,10,11,4,5,6,7,9,8,12,15,16,17,14,13,18/E:(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNFFFSHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s9;s10;s7;d6s9;s5s6;s12;s12;s12;s8s11;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s14;/rC:-3.867,-2.248,0;-4.4536,-3.058,0;-2.8675,-2.3544,0;-3.0511,-4.0796,0;;1.6196,0,0;-4.0507,-3.9732,0;-2.4545,-3.2708,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-4.6407,-4.7806,0;1.3079,-.9519,0;.8072,.5907,0;-3.8333,-5.3707,0;-5.4481,-4.1906,0;-5.2307,-5.588,0;-1.4601,-3.3766,0;-4.0705,-1.7912,0;-4.9508,-3.005,0;-2.5742,-1.9494,0;-2.8497,-4.5373,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;

Duplicates CHEMBL109761_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t0.sdf

Formula	C₁₂H₁₁F₃N₂S
MW	272.29
InChIKey	JAEBJUDIVGJYFZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.7633
PSA	53.98
MR	64.6047
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.04045
PM7_Total_Energy_ev	-3568.65409
PM7_Electronic_Energy_ev	-19602.81528
PM7_Dipole_Debye	3.97772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	276.71
PM7_COSMO_Volue_cubic_ang	298
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.9322170624281885
OPENEYE_Name	4-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)SCCc2c[nH]cn2)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)SCCc1c[nH]cn1)(F)F
InChI	1/C12H11F3N2S/c13-12(14,15)9-2-1-3-11(6-9)18-5-4-10-7-16-8-17-10/h1-3,6-8H,4-5H2,(H,16,17)/f/h16H
InChI_3D	1S/C12H11F3N2S/c13-12(14,15)9-2-1-3-11(6-9)18-5-4-10-7-16-8-17-10/h1-3,6-8H,4-5H2,(H,16,17)
AuxInfo	1/1/N:1,2,3,10,11,4,5,6,7,9,8,12,15,16,17,14,13,18/E:(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNNFFFSHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s9;s10;s7;d6s9;s5s6;s12;s12;s12;s8s11;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s14;/rC:-3.867,-2.248,0;-4.4536,-3.058,0;-2.8675,-2.3544,0;-3.0511,-4.0796,0;;1.6196,0,0;-4.0507,-3.9732,0;-2.4545,-3.2708,0;.3065,-.9519,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-4.6407,-4.7806,0;1.3079,-.9519,0;.8072,.5907,0;-3.8333,-5.3707,0;-5.4481,-4.1906,0;-5.2307,-5.588,0;-1.4601,-3.3766,0;-4.0705,-1.7912,0;-4.9508,-3.005,0;-2.5742,-1.9494,0;-2.8497,-4.5373,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;.8064,1.0907,0;
Duplicates	CHEMBL109761_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t0.sdf