CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187529 (2529450)

Formula C₁₈H₁₆FN₃O₂S

MW 357.4

InChIKey RZZQYKHWFKCLNT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.7176

PSA 93.32

MR 93.3227

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.74945

PM7_Total_Energy_ev -4217.03966

PM7_Electronic_Energy_ev -31501.90713

PM7_Dipole_Debye 6.71793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 339.77

PM7_COSMO_Volue_cubic_ang 421.53

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -5.1925

PM7_Electronigativity_ev 5.1925

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.393587948395217

OPENEYE_Name ~{N}-[2-(3-fluorophenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

SMILES c1ccc(cc1)c2nnc(o2)SCC(=O)NCCc3cccc(c3)F

Canonical_SMILES O=C(CSc1nnc(o1)c1ccccc1)NCCc1cccc(c1)F

InChI 1/C18H16FN3O2S/c19-15-8-4-5-13(11-15)9-10-20-16(23)12-25-18-22-21-17(24-18)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,20,23)/f/h20H

InChI_3D 1S/C18H16FN3O2S/c19-15-8-4-5-13(11-15)9-10-20-16(23)12-25-18-22-21-17(24-18)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,20,23)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,16,18,9,17,11,10,12,15,13,14,24,21,19,20,22,23,25/E:(2,3)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;s11;s15;s16;d13;d14s19;s15s18;d15;s13s14;s12;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s21;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;-6.6101,-5.6677,0;1.7015,-.3615,0;1.1676,1.2893,0;-5.8701,-4.995,0;-7.5667,-5.3589,0;-7.0336,-3.7078,0;.9515,.3077,0;-6.077,-4.0166,0;-7.7833,-4.3773,0;;-1.6198,0,0;-4.0567,-1.0302,0;-5.3341,-3.3472,0;-3.3139,-.3608,0;-4.5913,-2.6777,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;-8.7349,-4.0701,0;-2.571,.3086,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;-6.5045,-6.1564,0;1.5983,-.8508,0;.7975,1.6255,0;-5.3943,-5.1486,0;-7.9366,-5.6952,0;-7.137,-3.2186,0;-5.6689,-2.9757,0;-4.9994,-3.7186,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.3728,-2.1626,0;

Duplicates CHEMBL5187529

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187529.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187529.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187529.sdf

Formula	C₁₈H₁₆FN₃O₂S
MW	357.4
InChIKey	RZZQYKHWFKCLNT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.7176
PSA	93.32
MR	93.3227
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.74945
PM7_Total_Energy_ev	-4217.03966
PM7_Electronic_Energy_ev	-31501.90713
PM7_Dipole_Debye	6.71793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	339.77
PM7_COSMO_Volue_cubic_ang	421.53
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-5.1925
PM7_Electronigativity_ev	5.1925
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.393587948395217
OPENEYE_Name	~{N}-[2-(3-fluorophenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILES	c1ccc(cc1)c2nnc(o2)SCC(=O)NCCc3cccc(c3)F
Canonical_SMILES	O=C(CSc1nnc(o1)c1ccccc1)NCCc1cccc(c1)F
InChI	1/C18H16FN3O2S/c19-15-8-4-5-13(11-15)9-10-20-16(23)12-25-18-22-21-17(24-18)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,20,23)/f/h20H
InChI_3D	1S/C18H16FN3O2S/c19-15-8-4-5-13(11-15)9-10-20-16(23)12-25-18-22-21-17(24-18)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,20,23)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,16,18,9,17,11,10,12,15,13,14,24,21,19,20,22,23,25/E:(2,3)(6,7)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s10;;;s11;s15;s16;d13;d14s19;s15s18;d15;s13s14;s12;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s21;/rC:2.8644,.9263,0;2.6579,-.0522,0;2.1241,1.5986,0;-6.6101,-5.6677,0;1.7015,-.3615,0;1.1676,1.2893,0;-5.8701,-4.995,0;-7.5667,-5.3589,0;-7.0336,-3.7078,0;.9515,.3077,0;-6.077,-4.0166,0;-7.7833,-4.3773,0;;-1.6198,0,0;-4.0567,-1.0302,0;-5.3341,-3.3472,0;-3.3139,-.3608,0;-4.5913,-2.6777,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;-8.7349,-4.0701,0;-2.571,.3086,0;3.3401,1.0801,0;3.0295,-.3868,0;2.2294,2.0874,0;-6.5045,-6.1564,0;1.5983,-.8508,0;.7975,1.6255,0;-5.3943,-5.1486,0;-7.9366,-5.6952,0;-7.137,-3.2186,0;-5.6689,-2.9757,0;-4.9994,-3.7186,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.3728,-2.1626,0;
Duplicates	CHEMBL5187529
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187529.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187529.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187529.sdf