CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109761_t1 (10511)

Formula C₁₂H₁₁F₃N₂S

MW 272.29

InChIKey JAEBJUDIVGJYFZ-HCKMINDGNA-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 -100.0567

PM7_Total_Energy_ev -3568.69895

PM7_Electronic_Energy_ev -19640.61731

PM7_Dipole_Debye 5.88746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 279.31

PM7_COSMO_Volue_cubic_ang 297.76

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.254016554642768

OPENEYE_Name 5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)SCCc2cnc[nH]2)C(F)(F)F

Canonical_SMILES FC(c1cccc(c1)SCCc1cnc[nH]1)(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/h17H

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;s6s9;s5d6;s12;s12;s12;s8s11;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s13;/rC:-2.835,4.5163,0;-3.7871,4.8222,0;-2.6256,3.5332,0;-4.3225,3.1718,0;;1.3131,.9519,0;-4.5319,4.1549,0;-3.3683,2.8559,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-5.4826,4.465,0;.5007,1.5426,0;1.0014,0,0;-5.7927,3.5143,0;-5.1726,5.4157,0;-6.4334,4.775,0;-3.16,1.8779,0;-2.464,4.8516,0;-3.8912,5.3113,0;-2.1495,3.3803,0;-4.695,2.8382,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;

Duplicates CHEMBL109761_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t1.sdf

Formula	C₁₂H₁₁F₃N₂S
MW	272.29
InChIKey	JAEBJUDIVGJYFZ-HCKMINDGNA-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	-100.0567
PM7_Total_Energy_ev	-3568.69895
PM7_Electronic_Energy_ev	-19640.61731
PM7_Dipole_Debye	5.88746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	279.31
PM7_COSMO_Volue_cubic_ang	297.76
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.254016554642768
OPENEYE_Name	5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)SCCc2cnc[nH]2)C(F)(F)F
Canonical_SMILES	FC(c1cccc(c1)SCCc1cnc[nH]1)(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/h17H
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;s6s9;s5d6;s12;s12;s12;s8s11;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s13;/rC:-2.835,4.5163,0;-3.7871,4.8222,0;-2.6256,3.5332,0;-4.3225,3.1718,0;;1.3131,.9519,0;-4.5319,4.1549,0;-3.3683,2.8559,0;-.3065,.9519,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-5.4826,4.465,0;.5007,1.5426,0;1.0014,0,0;-5.7927,3.5143,0;-5.1726,5.4157,0;-6.4334,4.775,0;-3.16,1.8779,0;-2.464,4.8516,0;-3.8912,5.3113,0;-2.1495,3.3803,0;-4.695,2.8382,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;.4999,2.0426,0;
Duplicates	CHEMBL109761_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109761_t1.sdf