CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193394_p0 (2535890)

Formula C₁₈H₂₂FN₅O₃S₂

MW 439.52

InChIKey LQKWSPHGNRJFDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 3.7939

PSA 139.44

MR 113.522

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.47257

PM7_Total_Energy_ev -5140.9067

PM7_Electronic_Energy_ev -42383.03146

PM7_Dipole_Debye 8.319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 402.17

PM7_COSMO_Volue_cubic_ang 480.76

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.028032559830755

OPENEYE_Name [1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylsulfonyl-4-piperidyl]methanamine

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

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

InChI 1/C18H22FN5O3S2/c1-27-15-9-12(19)3-4-13(15)14-10-21-16-24(14)22-17(28-16)23-7-5-18(11-20,6-8-23)29(2,25)26/h3-4,9-10H,5-8,11,20H2,1-2H3

InChI_3D 1S/C18H22FN5O3S2/c1-27-15-9-12(19)3-4-13(15)14-10-21-16-24(14)22-17(28-16)23-7-5-18(11-20,6-8-23)29(2,25)26/h3-4,9-10H,5-8,11,20H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,11,12,13,14,3,4,18,7,5,8,6,9,10,15,27,23,19,20,22,21,24,25,26,28,29/E:(5,6)(7,8)(25,26)/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCNNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;;;s15;s4d9;d10;s8s9s20;s10s13s14;s18;;;s6s16;s7;s9s10;s15s17d24d25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s23;s23;/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;5.5954,.8401,0;5.5867,-.8949,0;4.5902,.8451,0;4.5816,-.8899,0;6.0886,-.0299,0;-2.3529,-1.417,0;8.2057,1.7252,0;7.4246,-1.1601,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;8.1881,-1.806,0;8.074,.3171,0;6.7976,1.8568,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;7.4358,1.087,0;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;8.5248,1.3403,0;7.8866,2.1101,0;8.5906,2.0443,0;7.1017,-1.5419,0;7.7475,-.7784,0;8.0993,-2.2981,0;8.6586,-1.6369,0;

Duplicates CHEMBL5193394_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193394_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193394_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193394_p0.sdf

Formula	C₁₈H₂₂FN₅O₃S₂
MW	439.52
InChIKey	LQKWSPHGNRJFDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	3.7939
PSA	139.44
MR	113.522
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.47257
PM7_Total_Energy_ev	-5140.9067
PM7_Electronic_Energy_ev	-42383.03146
PM7_Dipole_Debye	8.319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	402.17
PM7_COSMO_Volue_cubic_ang	480.76
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.028032559830755
OPENEYE_Name	[1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methylsulfonyl-4-piperidyl]methanamine
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(CN)S(=O)(=O)C)OC)F
Canonical_SMILES	NCC1(CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F)S(=O)(=O)C
InChI	1/C18H22FN5O3S2/c1-27-15-9-12(19)3-4-13(15)14-10-21-16-24(14)22-17(28-16)23-7-5-18(11-20,6-8-23)29(2,25)26/h3-4,9-10H,5-8,11,20H2,1-2H3
InChI_3D	1S/C18H22FN5O3S2/c1-27-15-9-12(19)3-4-13(15)14-10-21-16-24(14)22-17(28-16)23-7-5-18(11-20,6-8-23)29(2,25)26/h3-4,9-10H,5-8,11,20H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,11,12,13,14,3,4,18,7,5,8,6,9,10,15,27,23,19,20,22,21,24,25,26,28,29/E:(5,6)(7,8)(25,26)/CRV:29.6/rA:51nCCCCCCCCCCCCCCCCCCNNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;;;s15;s4d9;d10;s8s9s20;s10s13s14;s18;;;s6s16;s7;s9s10;s15s17d24d25;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s23;s23;/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;5.5954,.8401,0;5.5867,-.8949,0;4.5902,.8451,0;4.5816,-.8899,0;6.0886,-.0299,0;-2.3529,-1.417,0;8.2057,1.7252,0;7.4246,-1.1601,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;8.1881,-1.806,0;8.074,.3171,0;6.7976,1.8568,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;7.4358,1.087,0;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;8.5248,1.3403,0;7.8866,2.1101,0;8.5906,2.0443,0;7.1017,-1.5419,0;7.7475,-.7784,0;8.0993,-2.2981,0;8.6586,-1.6369,0;
Duplicates	CHEMBL5193394_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193394_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193394_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193394_p0.sdf