CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199339 (2542296)

Formula C₁₇H₁₀F₃N₃O₂S

MW 377.34

InChIKey NXKNQKUUTUIDTD-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.0627

PSA 93.19

MR 87.563

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.57341

PM7_Total_Energy_ev -4942.10582

PM7_Electronic_Energy_ev -31411.80803

PM7_Dipole_Debye 4.80972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.666

PM7_COSMO_Area_square_ang 363.15

PM7_COSMO_Volue_cubic_ang 391.56

PM7_Electron_Affinity_ev 1.666

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -5.383

PM7_Electronigativity_ev 5.383

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.8978596986817324

OPENEYE_Name 3-[[3-(2-thienyl)isoxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

SMILES c1cc(cc(c1)C(F)(F)F)c2nc(no2)Cc3cc(no3)c4cccs4

Canonical_SMILES FC(c1cccc(c1)c1onc(n1)Cc1onc(c1)c1cccs1)(F)F

InChI 1/C17H10F3N3O2S/c18-17(19,20)11-4-1-3-10(7-11)16-21-15(23-25-16)9-12-8-13(22-24-12)14-5-2-6-26-14/h1-8H,9H2

InChI_3D 1S/C17H10F3N3O2S/c18-17(19,20)11-4-1-3-10(7-11)16-21-15(23-25-16)9-12-8-13(22-24-12)14-5-2-6-26-14/h1-8H,9H2

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,16,9,10,13,11,12,15,14,17,23,24,25,19,18,20,21,22,26/E:(18,19,20)/rA:36nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHH/rB:;d1;s1;s2;;;d2;s3d6;d4s6;s7;d5s11;d7;s9;;s13s15;s10;d11;d14s15;d15;s13s18;s14s20;s17;s17;s17;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;/rC:-5.9334,-.0367,0;2.8995,-1.7644,0;-4.9843,.2784,0;-6.6827,.6333,0;2.5899,-.8119,0;-5.5263,1.9267,0;;2.0892,-2.3501,0;-4.7769,1.2567,0;-6.483,1.6184,0;1.0015,0,0;1.5883,-.8097,0;-.3065,.9518,0;-3.8265,1.5676,0;-2.2089,1.5691,0;-1.2577,1.2604,0;-7.2285,2.2849,0;1.3133,.9518,0;-3.0181,.9791,0;-2.5176,2.5218,0;.5008,1.5426,0;-3.5222,2.5206,0;-7.895,1.5395,0;-6.5619,3.0304,0;-7.9739,2.9515,0;1.2777,-1.7651,0;-6.0349,-.5263,0;3.3749,-1.9194,0;-4.6116,-.0549,0;-7.1573,.4757,0;2.8842,-.4077,0;-5.4226,2.4158,0;-.2944,-.4041,0;2.0895,-2.8501,0;-1.412,.7848,0;-1.1034,1.736,0;

Duplicates CHEMBL5199339

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199339.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199339.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199339.sdf

Formula	C₁₇H₁₀F₃N₃O₂S
MW	377.34
InChIKey	NXKNQKUUTUIDTD-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.0627
PSA	93.19
MR	87.563
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.57341
PM7_Total_Energy_ev	-4942.10582
PM7_Electronic_Energy_ev	-31411.80803
PM7_Dipole_Debye	4.80972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.666
PM7_COSMO_Area_square_ang	363.15
PM7_COSMO_Volue_cubic_ang	391.56
PM7_Electron_Affinity_ev	1.666
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-5.383
PM7_Electronigativity_ev	5.383
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.8978596986817324
OPENEYE_Name	3-[[3-(2-thienyl)isoxazol-5-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILES	c1cc(cc(c1)C(F)(F)F)c2nc(no2)Cc3cc(no3)c4cccs4
Canonical_SMILES	FC(c1cccc(c1)c1onc(n1)Cc1onc(c1)c1cccs1)(F)F
InChI	1/C17H10F3N3O2S/c18-17(19,20)11-4-1-3-10(7-11)16-21-15(23-25-16)9-12-8-13(22-24-12)14-5-2-6-26-14/h1-8H,9H2
InChI_3D	1S/C17H10F3N3O2S/c18-17(19,20)11-4-1-3-10(7-11)16-21-15(23-25-16)9-12-8-13(22-24-12)14-5-2-6-26-14/h1-8H,9H2
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,16,9,10,13,11,12,15,14,17,23,24,25,19,18,20,21,22,26/E:(18,19,20)/rA:36nCCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHHHH/rB:;d1;s1;s2;;;d2;s3d6;d4s6;s7;d5s11;d7;s9;;s13s15;s10;d11;d14s15;d15;s13s18;s14s20;s17;s17;s17;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;/rC:-5.9334,-.0367,0;2.8995,-1.7644,0;-4.9843,.2784,0;-6.6827,.6333,0;2.5899,-.8119,0;-5.5263,1.9267,0;;2.0892,-2.3501,0;-4.7769,1.2567,0;-6.483,1.6184,0;1.0015,0,0;1.5883,-.8097,0;-.3065,.9518,0;-3.8265,1.5676,0;-2.2089,1.5691,0;-1.2577,1.2604,0;-7.2285,2.2849,0;1.3133,.9518,0;-3.0181,.9791,0;-2.5176,2.5218,0;.5008,1.5426,0;-3.5222,2.5206,0;-7.895,1.5395,0;-6.5619,3.0304,0;-7.9739,2.9515,0;1.2777,-1.7651,0;-6.0349,-.5263,0;3.3749,-1.9194,0;-4.6116,-.0549,0;-7.1573,.4757,0;2.8842,-.4077,0;-5.4226,2.4158,0;-.2944,-.4041,0;2.0895,-2.8501,0;-1.412,.7848,0;-1.1034,1.736,0;
Duplicates	CHEMBL5199339
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199339.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199339.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199339.sdf