CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111676_p0 (12743)

Formula C₁₆H₁₇F₃N₂S₂

MW 358.44

InChIKey NEGMXFBXVHIIRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.3863

PSA 60.02

MR 92.948

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.97703

PM7_Total_Energy_ev -4317.73071

PM7_Electronic_Energy_ev -29854.24625

PM7_Dipole_Debye 3.6803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.682

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 341.9

PM7_COSMO_Volue_cubic_ang 399.45

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 7.682

PM7_Energy_Gap_ev 6.852

PM7_Global_Hardness_ev 3.426

PM7_Global_Softness_ev 0.29188558085230587

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -0.8565

PM7_Electrophilicity_ev 2.643539988324577

OPENEYE_Name ~{N},~{N}-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine

SMILES c1cc2c(cc1C(F)(F)F)N(c3cscc3S2)CCCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:40nCCCCCCCCCCCCCCCCNNFFFSSHHHHHHHHHHHHHHHHH/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;/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;1.7291,6.0112,0;3.4611,6.0136,0;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;1.4797,5.5779,0;1.2958,6.2606,0;1.9785,6.4446,0;3.7117,5.5809,0;3.2106,6.4462,0;3.8938,6.2641,0;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;

Duplicates CHEMBL111676_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p0.sdf

Formula	C₁₆H₁₇F₃N₂S₂
MW	358.44
InChIKey	NEGMXFBXVHIIRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.3863
PSA	60.02
MR	92.948
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.97703
PM7_Total_Energy_ev	-4317.73071
PM7_Electronic_Energy_ev	-29854.24625
PM7_Dipole_Debye	3.6803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.682
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	341.9
PM7_COSMO_Volue_cubic_ang	399.45
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	7.682
PM7_Energy_Gap_ev	6.852
PM7_Global_Hardness_ev	3.426
PM7_Global_Softness_ev	0.29188558085230587
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-0.8565
PM7_Electrophilicity_ev	2.643539988324577
OPENEYE_Name	~{N},~{N}-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine
SMILES	c1cc2c(cc1C(F)(F)F)N(c3cscc3S2)CCCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:40nCCCCCCCCCCCCCCCCNNFFFSSHHHHHHHHHHHHHHHHH/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;/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;1.7291,6.0112,0;3.4611,6.0136,0;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;1.4797,5.5779,0;1.2958,6.2606,0;1.9785,6.4446,0;3.7117,5.5809,0;3.2106,6.4462,0;3.8938,6.2641,0;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;
Duplicates	CHEMBL111676_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111676_p0.sdf