CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189523_p0 (2531613)

Formula C₁₇H₂₀FN₅OS

MW 361.44

InChIKey KUQLTAUECPDOLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.6884

PSA 96.92

MR 99.7514

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.94205

PM7_Total_Energy_ev -4224.35915

PM7_Electronic_Energy_ev -32848.27668

PM7_Dipole_Debye 5.68589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 356.58

PM7_COSMO_Volue_cubic_ang 417.03

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.542

PM7_Global_Hardness_ev 3.771

PM7_Global_Softness_ev 0.26518164942985945

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -0.94275

PM7_Electrophilicity_ev 3.013032219570406

OPENEYE_Name 1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(C)N)OC)F

Canonical_SMILES COc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC(CC1)(C)N

InChI 1/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-13(10-20-15(23)25-16)12-4-3-11(18)9-14(12)24-2/h3-4,9-10H,5-8,19H2,1-2H3

InChI_3D 1S/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-13(10-20-15(23)25-16)12-4-3-11(18)9-14(12)24-2/h3-4,9-10H,5-8,19H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,11,12,13,14,3,4,7,5,8,6,9,10,15,24,22,18,19,21,20,23,25/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;s15;;s4d9;d10;s8s9s19;s10s13s14;s15;s6s17;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s22;s22;/rC:.9388,-2.5057,0;.6238,-3.4603,0;-1.0238,-2.9167,0;;.2709,-1.7614,0;-.7088,-1.9621,0;-.3591,-3.6706,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;7.4358,1.087,0;-2.3529,-1.417,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;1.4282,-2.4033,0;.9578,-3.8324,0;-1.5136,-3.0169,0;-.5,.0023,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5189523_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189523_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189523_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189523_p0.sdf

Formula	C₁₇H₂₀FN₅OS
MW	361.44
InChIKey	KUQLTAUECPDOLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.6884
PSA	96.92
MR	99.7514
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.94205
PM7_Total_Energy_ev	-4224.35915
PM7_Electronic_Energy_ev	-32848.27668
PM7_Dipole_Debye	5.68589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	356.58
PM7_COSMO_Volue_cubic_ang	417.03
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.542
PM7_Global_Hardness_ev	3.771
PM7_Global_Softness_ev	0.26518164942985945
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-0.94275
PM7_Electrophilicity_ev	3.013032219570406
OPENEYE_Name	1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(C)N)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC(CC1)(C)N
InChI	1/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-13(10-20-15(23)25-16)12-4-3-11(18)9-14(12)24-2/h3-4,9-10H,5-8,19H2,1-2H3
InChI_3D	1S/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-13(10-20-15(23)25-16)12-4-3-11(18)9-14(12)24-2/h3-4,9-10H,5-8,19H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,11,12,13,14,3,4,7,5,8,6,9,10,15,24,22,18,19,21,20,23,25/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;s15;;s4d9;d10;s8s9s19;s10s13s14;s15;s6s17;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s22;s22;/rC:.9388,-2.5057,0;.6238,-3.4603,0;-1.0238,-2.9167,0;;.2709,-1.7614,0;-.7088,-1.9621,0;-.3591,-3.6706,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;7.4358,1.087,0;-2.3529,-1.417,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;1.4282,-2.4033,0;.9578,-3.8324,0;-1.5136,-3.0169,0;-.5,.0023,0;6.0561,-1.0673,0;5.4979,-1.387,0;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5189523_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189523_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189523_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189523_p0.sdf