CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186108_p0 (2527938)

Formula C₁₈H₂₁FN₆O₂S

MW 404.46

InChIKey GZZCESIOAYQAEA-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.1017

PSA 140.01

MR 107.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.75016

PM7_Total_Energy_ev -4842.28992

PM7_Electronic_Energy_ev -39371.69898

PM7_Dipole_Debye 8.29577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 383.18

PM7_COSMO_Volue_cubic_ang 459.96

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 3.122587816350868

OPENEYE_Name 4-(aminomethyl)-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide

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

Canonical_SMILES NCC1(CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F)C(=O)N

InChI 1/C18H21FN6O2S/c1-27-14-8-11(19)2-3-12(14)13-9-22-16-25(13)23-17(28-16)24-6-4-18(10-20,5-7-24)15(21)26/h2-3,8-9H,4-7,10,20H2,1H3,(H2,21,26)/f/h21H2

InChI_3D 1S/C18H21FN6O2S/c1-27-14-8-11(19)2-3-12(14)13-9-22-16-25(13)23-17(28-16)24-6-4-18(10-20,5-7-24)15(21)26/h2-3,8-9H,4-7,10,20H2,1H3,(H2,21,26)

AuxInfo 1/1/N:17,2,1,12,13,14,15,3,4,18,7,5,8,6,11,9,10,16,27,24,23,19,20,22,21,25,26,28/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;;s12;s13;s11s12s13;;s16;s4d9;d10;s8s9s20;s10s14s15;s11;s18;d11;s6s17;s7;s9s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s23;s23;s24;s24;/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;7.4246,-1.1601,0;5.5954,.8401,0;5.5867,-.8949,0;4.5902,.8451,0;4.5816,-.8899,0;6.0886,-.0299,0;-2.3529,-1.417,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;8.3657,-.8219,0;8.2057,1.7252,0;7.247,-2.1442,0;-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;6.0664,1.0078,0;5.5115,1.333,0;5.4979,-1.387,0;6.0561,-1.0673,0;4.6804,1.3369,0;4.1219,1.0203,0;4.1115,-1.0604,0;4.6669,-1.3826,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.7549,.7021,0;7.1167,1.4719,0;8.4545,-.3298,0;8.7474,-1.1448,0;8.6745,1.5514,0;8.1218,2.2181,0;

Duplicates CHEMBL5186108_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186108_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186108_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186108_p0.sdf

Formula	C₁₈H₂₁FN₆O₂S
MW	404.46
InChIKey	GZZCESIOAYQAEA-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.1017
PSA	140.01
MR	107.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.75016
PM7_Total_Energy_ev	-4842.28992
PM7_Electronic_Energy_ev	-39371.69898
PM7_Dipole_Debye	8.29577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	383.18
PM7_COSMO_Volue_cubic_ang	459.96
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	3.122587816350868
OPENEYE_Name	4-(aminomethyl)-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(C(=O)N)CN)OC)F
Canonical_SMILES	NCC1(CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F)C(=O)N
InChI	1/C18H21FN6O2S/c1-27-14-8-11(19)2-3-12(14)13-9-22-16-25(13)23-17(28-16)24-6-4-18(10-20,5-7-24)15(21)26/h2-3,8-9H,4-7,10,20H2,1H3,(H2,21,26)/f/h21H2
InChI_3D	1S/C18H21FN6O2S/c1-27-14-8-11(19)2-3-12(14)13-9-22-16-25(13)23-17(28-16)24-6-4-18(10-20,5-7-24)15(21)26/h2-3,8-9H,4-7,10,20H2,1H3,(H2,21,26)
AuxInfo	1/1/N:17,2,1,12,13,14,15,3,4,18,7,5,8,6,11,9,10,16,27,24,23,19,20,22,21,25,26,28/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNNNOOFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;;s12;s13;s11s12s13;;s16;s4d9;d10;s8s9s20;s10s14s15;s11;s18;d11;s6s17;s7;s9s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s23;s23;s24;s24;/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;7.4246,-1.1601,0;5.5954,.8401,0;5.5867,-.8949,0;4.5902,.8451,0;4.5816,-.8899,0;6.0886,-.0299,0;-2.3529,-1.417,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;8.3657,-.8219,0;8.2057,1.7252,0;7.247,-2.1442,0;-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;6.0664,1.0078,0;5.5115,1.333,0;5.4979,-1.387,0;6.0561,-1.0673,0;4.6804,1.3369,0;4.1219,1.0203,0;4.1115,-1.0604,0;4.6669,-1.3826,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.7549,.7021,0;7.1167,1.4719,0;8.4545,-.3298,0;8.7474,-1.1448,0;8.6745,1.5514,0;8.1218,2.2181,0;
Duplicates	CHEMBL5186108_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186108_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186108_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186108_p0.sdf