CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109932_p0 (10711)

Formula C₁₆H₁₇F₃N₂S₂

MW 358.44

InChIKey ZBXISTBWUWBJRU-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 4.94

logP 5.3863

PSA 60.02

MR 92.948

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.21562

PM7_Total_Energy_ev -4317.72472

PM7_Electronic_Energy_ev -30229.07929

PM7_Dipole_Debye 4.88539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.601

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 336.01

PM7_COSMO_Volue_cubic_ang 398.83

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 7.601

PM7_Energy_Gap_ev 6.742

PM7_Global_Hardness_ev 3.371

PM7_Global_Softness_ev 0.29664787896766537

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -0.84275

PM7_Electrophilicity_ev 2.65394541679027

OPENEYE_Name ~{N},~{N}-dimethyl-3-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]propan-1-amine

SMILES c1cc2c(cc1C(F)(F)F)N(c3ccsc3S2)CCCN(C)C

Canonical_SMILES CN(CCCN1c2ccsc2Sc2c1cc(cc2)C(F)(F)F)C

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

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

AuxInfo 1/0/N:11,12,13,1,2,3,15,14,5,4,6,7,8,9,10,16,19,20,21,18,17,22,23/E:(1,2)(17,18,19)/rA:40nCCCCCCCCCCCCCCCCNNFFFSSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s4;s2d8;d7;;;;s13;s13;s6;s7s8s14;s11s12s15;s16;s16;s16;s5s10;s9s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;.8679,-.4978,0;4.4313,1.3165,0;.8679,1.5135,0;5.0234,.501,0;0,1.0057,0;3.4726,1.0054,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;1.7291,6.0112,0;3.4611,6.0136,0;2.5985,3.5124,0;2.5998,2.5124,0;2.5971,4.5124,0;-.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;4.4307,-.3142,0;2.6037,-.4989,0;-.4327,-.2506,0;.8677,-.9978,0;4.586,1.792,0;.8679,2.0135,0;5.5234,.5008,0;1.4797,5.5779,0;1.9785,6.4446,0;1.2957,6.2606,0;3.2106,6.4462,0;3.7117,5.5809,0;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;2.0971,4.5117,0;3.0971,4.5131,0;

Duplicates CHEMBL109932_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109932_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109932_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109932_p0.sdf

Formula	C₁₆H₁₇F₃N₂S₂
MW	358.44
InChIKey	ZBXISTBWUWBJRU-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	4.94
logP	5.3863
PSA	60.02
MR	92.948
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.21562
PM7_Total_Energy_ev	-4317.72472
PM7_Electronic_Energy_ev	-30229.07929
PM7_Dipole_Debye	4.88539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.601
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	336.01
PM7_COSMO_Volue_cubic_ang	398.83
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	7.601
PM7_Energy_Gap_ev	6.742
PM7_Global_Hardness_ev	3.371
PM7_Global_Softness_ev	0.29664787896766537
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-0.84275
PM7_Electrophilicity_ev	2.65394541679027
OPENEYE_Name	~{N},~{N}-dimethyl-3-[6-(trifluoromethyl)thieno[2,3-b][1,4]benzothiazin-4-yl]propan-1-amine
SMILES	c1cc2c(cc1C(F)(F)F)N(c3ccsc3S2)CCCN(C)C
Canonical_SMILES	CN(CCCN1c2ccsc2Sc2c1cc(cc2)C(F)(F)F)C
InChI	1/C16H17F3N2S2/c1-20(2)7-3-8-21-12-6-9-22-15(12)23-14-5-4-11(10-13(14)21)16(17,18)19/h4-6,9-10H,3,7-8H2,1-2H3
InChI_3D	1S/C16H17F3N2S2/c1-20(2)7-3-8-21-12-6-9-22-15(12)23-14-5-4-11(10-13(14)21)16(17,18)19/h4-6,9-10H,3,7-8H2,1-2H3
AuxInfo	1/0/N:11,12,13,1,2,3,15,14,5,4,6,7,8,9,10,16,19,20,21,18,17,22,23/E:(1,2)(17,18,19)/rA:40nCCCCCCCCCCCCCCCCNNFFFSSHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s3;s4;s2d8;d7;;;;s13;s13;s6;s7s8s14;s11s12s15;s16;s16;s16;s5s10;s9s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;.8679,-.4978,0;4.4313,1.3165,0;.8679,1.5135,0;5.0234,.501,0;0,1.0057,0;3.4726,1.0054,0;1.7357,1.0057,0;1.7371,0,0;3.4722,-.0024,0;1.7291,6.0112,0;3.4611,6.0136,0;2.5985,3.5124,0;2.5998,2.5124,0;2.5971,4.5124,0;-.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;4.4307,-.3142,0;2.6037,-.4989,0;-.4327,-.2506,0;.8677,-.9978,0;4.586,1.792,0;.8679,2.0135,0;5.5234,.5008,0;1.4797,5.5779,0;1.9785,6.4446,0;1.2957,6.2606,0;3.2106,6.4462,0;3.7117,5.5809,0;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;2.0971,4.5117,0;3.0971,4.5131,0;
Duplicates	CHEMBL109932_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109932_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109932_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109932_p0.sdf