CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103840_s0_p0 (3953)

Formula C₁₅H₁₀F₃N₃S₂

MW 353.38

InChIKey GKUYYNVTYLAIMJ-TWXFEFBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 5.6415

PSA 119.24

MR 87.1291

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.45579

PM7_Total_Energy_ev -4285.08934

PM7_Electronic_Energy_ev -27648.13387

PM7_Dipole_Debye 5.065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.868

PM7_COSMO_Area_square_ang 322.69

PM7_COSMO_Volue_cubic_ang 363.9

PM7_Electron_Affinity_ev 1.868

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -5.445

PM7_Electronigativity_ev 5.445

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 4.14425845680738

OPENEYE_Name 4-(4-phenylthiazol-2-yl)-5-(trifluoromethyl)thiophene-2-carboxamidine

SMILES c1ccc(cc1)c2csc(n2)c3cc(sc3C(F)(F)F)C(=N)N

Canonical_SMILES NC(=N)c1sc(c(c1)c1scc(n1)c1ccccc1)C(F)(F)F

InChI 1/C15H10F3N3S2/c16-15(17,18)12-9(6-11(23-12)13(19)20)14-21-10(7-22-14)8-4-2-1-3-5-8/h1-7H,(H3,19,20)/f/h19H,20H2

InChI_3D 1S/C15H10F3N3S2/c16-15(17,18)12-9(6-11(23-12)13(19)20)14-21-10(7-22-14)8-4-2-1-3-5-8/h1-7H,(H3,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,19,20,21,17,18,16,22,23/E:(2,3)(4,5)(16,17,18)(19,20)/F:m/E:(2,3)(4,5)(16,17,18)/rA:33nCCCCCCCCCCCCCCCNNNFFFSSHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;s12;s10d13;w14;s14;s15;s15;s15;s7s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;2.5742,2.2121,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;;3.5741,2.2094,0;3.0734,.6689,0;1.3131,.9519,0;4.1616,3.0185,0;3.0718,-.3311,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;4.0718,-.3326,0;2.0718,-.3296,0;3.0703,-1.3311,0;.5007,1.5426,0;3.8864,1.259,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.2808,2.617,0;-.7821,1.1062,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;

Duplicates CHEMBL103840_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103840_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103840_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103840_s0_p0.sdf

Formula	C₁₅H₁₀F₃N₃S₂
MW	353.38
InChIKey	GKUYYNVTYLAIMJ-TWXFEFBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	5.6415
PSA	119.24
MR	87.1291
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.45579
PM7_Total_Energy_ev	-4285.08934
PM7_Electronic_Energy_ev	-27648.13387
PM7_Dipole_Debye	5.065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.868
PM7_COSMO_Area_square_ang	322.69
PM7_COSMO_Volue_cubic_ang	363.9
PM7_Electron_Affinity_ev	1.868
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-5.445
PM7_Electronigativity_ev	5.445
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	4.14425845680738
OPENEYE_Name	4-(4-phenylthiazol-2-yl)-5-(trifluoromethyl)thiophene-2-carboxamidine
SMILES	c1ccc(cc1)c2csc(n2)c3cc(sc3C(F)(F)F)C(=N)N
Canonical_SMILES	NC(=N)c1sc(c(c1)c1scc(n1)c1ccccc1)C(F)(F)F
InChI	1/C15H10F3N3S2/c16-15(17,18)12-9(6-11(23-12)13(19)20)14-21-10(7-22-14)8-4-2-1-3-5-8/h1-7H,(H3,19,20)/f/h19H,20H2
InChI_3D	1S/C15H10F3N3S2/c16-15(17,18)12-9(6-11(23-12)13(19)20)14-21-10(7-22-14)8-4-2-1-3-5-8/h1-7H,(H3,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,13,15,19,20,21,17,18,16,22,23/E:(2,3)(4,5)(16,17,18)(19,20)/F:m/E:(2,3)(4,5)(16,17,18)/rA:33nCCCCCCCCCCCCCCCNNNFFFSSHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;s12;s10d13;w14;s14;s15;s15;s15;s7s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s17;s18;s18;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;2.5742,2.2121,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;;3.5741,2.2094,0;3.0734,.6689,0;1.3131,.9519,0;4.1616,3.0185,0;3.0718,-.3311,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;4.0718,-.3326,0;2.0718,-.3296,0;3.0703,-1.3311,0;.5007,1.5426,0;3.8864,1.259,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.2808,2.617,0;-.7821,1.1062,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;
Duplicates	CHEMBL103840_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103840_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103840_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103840_s0_p0.sdf