CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111676_p7 (12744)

Formula C₁₆H₁₈F₃N₂S₂

MW 359.45

InChIKey NEGMXFBXVHIIRN-FDUDHNSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 3.9692

PSA 61.22

MR 94.2057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.72178

PM7_Total_Energy_ev -4324.64565

PM7_Electronic_Energy_ev -30192.49274

PM7_Dipole_Debye 21.16839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -4.188

PM7_COSMO_Area_square_ang 344.39

PM7_COSMO_Volue_cubic_ang 404.27

PM7_Electron_Affinity_ev 4.188

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 5.872

PM7_Global_Hardness_ev 2.936

PM7_Global_Softness_ev 0.3405994550408719

PM7_Chemical_Potential_ev -7.124

PM7_Electronigativity_ev 7.124

PM7_Back_Donation_Energy_ev -0.734

PM7_Electrophilicity_ev 8.642945504087194

OPENEYE_Name dimethyl-[3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propyl]ammonium

SMILES c1cc2c(cc1C(F)(F)F)N(c3cscc3S2)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCN1c2cc(ccc2Sc2c1csc2)C(F)(F)F)C

InChI 1/C16H17F3N2S2/c1-20(2)6-3-7-21-12-8-11(16(17,18)19)4-5-14(12)23-15-10-22-9-13(15)21/h4-5,8-10H,3,6-7H2,1-2H3/p+1/fC16H18F3N2S2/h20H/q+1

InChI_3D 1S/C16H17F3N2S2/c1-20(2)6-3-7-21-12-8-11(16(17,18)19)4-5-14(12)23-15-10-22-9-13(15)21/h4-5,8-10H,3,6-7H2,1-2H3/p+1

AuxInfo 1/1/N:11,12,13,1,2,15,14,3,4,5,6,7,8,9,10,16,19,20,21,18,17,22,23/E:(1,2)(17,18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+FFFSSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;s2d7;d5s8;;;;s13;s13;s6;s7s8s14;s11s12s15;s16;s16;s16;s4s5;s9s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:;.8679,-.4978,0;.8679,1.5135,0;4.4313,1.3165,0;4.4307,-.3142,0;0,1.0057,0;1.7357,1.0057,0;3.4726,1.0054,0;1.7371,0,0;3.4722,-.0024,0;1.5958,5.511,0;2.5945,6.5124,0;2.5985,3.5124,0;2.5999,2.5124,0;2.5972,4.5124,0;-.8675,1.5032,0;2.6012,1.5124,0;2.5958,5.5124,0;-1.365,.6357,0;-.37,2.3707,0;-1.7349,2.0007,0;5.0234,.501,0;2.6037,-.4989,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;4.586,1.792,0;4.585,-.7898,0;1.5965,5.011,0;1.5951,6.011,0;1.0958,5.5104,0;2.0945,6.5117,0;3.0944,6.5131,0;2.5938,7.0124,0;2.0985,3.5117,0;3.0985,3.5131,0;3.0998,2.5131,0;2.0999,2.5117,0;2.0972,4.5117,0;3.0971,4.5131,0;3.0958,5.5131,0;

Duplicates CHEMBL111676_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p7.sdf

Formula	C₁₆H₁₈F₃N₂S₂
MW	359.45
InChIKey	NEGMXFBXVHIIRN-FDUDHNSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	3.9692
PSA	61.22
MR	94.2057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.72178
PM7_Total_Energy_ev	-4324.64565
PM7_Electronic_Energy_ev	-30192.49274
PM7_Dipole_Debye	21.16839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-4.188
PM7_COSMO_Area_square_ang	344.39
PM7_COSMO_Volue_cubic_ang	404.27
PM7_Electron_Affinity_ev	4.188
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	5.872
PM7_Global_Hardness_ev	2.936
PM7_Global_Softness_ev	0.3405994550408719
PM7_Chemical_Potential_ev	-7.124
PM7_Electronigativity_ev	7.124
PM7_Back_Donation_Energy_ev	-0.734
PM7_Electrophilicity_ev	8.642945504087194
OPENEYE_Name	dimethyl-[3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propyl]ammonium
SMILES	c1cc2c(cc1C(F)(F)F)N(c3cscc3S2)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1c2cc(ccc2Sc2c1csc2)C(F)(F)F)C
InChI	1/C16H17F3N2S2/c1-20(2)6-3-7-21-12-8-11(16(17,18)19)4-5-14(12)23-15-10-22-9-13(15)21/h4-5,8-10H,3,6-7H2,1-2H3/p+1/fC16H18F3N2S2/h20H/q+1
InChI_3D	1S/C16H17F3N2S2/c1-20(2)6-3-7-21-12-8-11(16(17,18)19)4-5-14(12)23-15-10-22-9-13(15)21/h4-5,8-10H,3,6-7H2,1-2H3/p+1
AuxInfo	1/1/N:11,12,13,1,2,15,14,3,4,5,6,7,8,9,10,16,19,20,21,18,17,22,23/E:(1,2)(17,18,19)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+FFFSSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;d4;s2d7;d5s8;;;;s13;s13;s6;s7s8s14;s11s12s15;s16;s16;s16;s4s5;s9s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:;.8679,-.4978,0;.8679,1.5135,0;4.4313,1.3165,0;4.4307,-.3142,0;0,1.0057,0;1.7357,1.0057,0;3.4726,1.0054,0;1.7371,0,0;3.4722,-.0024,0;1.5958,5.511,0;2.5945,6.5124,0;2.5985,3.5124,0;2.5999,2.5124,0;2.5972,4.5124,0;-.8675,1.5032,0;2.6012,1.5124,0;2.5958,5.5124,0;-1.365,.6357,0;-.37,2.3707,0;-1.7349,2.0007,0;5.0234,.501,0;2.6037,-.4989,0;-.4327,-.2506,0;.8677,-.9978,0;.8679,2.0135,0;4.586,1.792,0;4.585,-.7898,0;1.5965,5.011,0;1.5951,6.011,0;1.0958,5.5104,0;2.0945,6.5117,0;3.0944,6.5131,0;2.5938,7.0124,0;2.0985,3.5117,0;3.0985,3.5131,0;3.0998,2.5131,0;2.0999,2.5117,0;2.0972,4.5117,0;3.0971,4.5131,0;3.0958,5.5131,0;
Duplicates	CHEMBL111676_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p7.sdf