CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188419_p0 (2530396)

Formula C₁₇H₁₉FN₄O₃S

MW 378.42

InChIKey KJLJTUCFVBUQBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.9941

PSA 111.36

MR 99.3676

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.49949

PM7_Total_Energy_ev -4615.23899

PM7_Electronic_Energy_ev -35524.03975

PM7_Dipole_Debye 5.35146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 359.93

PM7_COSMO_Volue_cubic_ang 424.29

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.1107852669742915

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

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(CO)O)OC)F

Canonical_SMILES OCC1(O)CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F

InChI 1/C17H19FN4O3S/c1-25-14-8-11(18)2-3-12(14)13-9-19-15-22(13)20-16(26-15)21-6-4-17(24,10-23)5-7-21/h2-3,8-9,23-24H,4-7,10H2,1H3

InChI_3D 1S/C17H19FN4O3S/c1-25-14-8-11(18)2-3-12(14)13-9-19-15-22(13)20-16(26-15)21-6-4-17(24,10-23)5-7-21/h2-3,8-9,23-24H,4-7,10H2,1H3

AuxInfo 1/0/N:16,2,1,11,12,13,14,3,4,17,7,5,8,6,9,10,15,25,18,19,21,20,23,22,24,26/E:(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;;s15;s4d9;d10;s8s9s19;s10s13s14;s15;s17;s6s16;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s22;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;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;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;7.4246,-1.1601,0;8.2057,1.7252,0;-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;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.1167,1.4719,0;7.7549,.7021,0;7.8951,-.991,0;8.1218,2.2181,0;

Duplicates CHEMBL5188419_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188419_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188419_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188419_p0.sdf

Formula	C₁₇H₁₉FN₄O₃S
MW	378.42
InChIKey	KJLJTUCFVBUQBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.9941
PSA	111.36
MR	99.3676
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.49949
PM7_Total_Energy_ev	-4615.23899
PM7_Electronic_Energy_ev	-35524.03975
PM7_Dipole_Debye	5.35146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	359.93
PM7_COSMO_Volue_cubic_ang	424.29
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.1107852669742915
OPENEYE_Name	1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-(hydroxymethyl)piperidin-4-ol
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(CO)O)OC)F
Canonical_SMILES	OCC1(O)CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F
InChI	1/C17H19FN4O3S/c1-25-14-8-11(18)2-3-12(14)13-9-19-15-22(13)20-16(26-15)21-6-4-17(24,10-23)5-7-21/h2-3,8-9,23-24H,4-7,10H2,1H3
InChI_3D	1S/C17H19FN4O3S/c1-25-14-8-11(18)2-3-12(14)13-9-19-15-22(13)20-16(26-15)21-6-4-17(24,10-23)5-7-21/h2-3,8-9,23-24H,4-7,10H2,1H3
AuxInfo	1/0/N:16,2,1,11,12,13,14,3,4,17,7,5,8,6,9,10,15,25,18,19,21,20,23,22,24,26/E:(4,5)(6,7)/rA:45nCCCCCCCCCCCCCCCCCNNNNOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;;s15;s4d9;d10;s8s9s19;s10s13s14;s15;s17;s6s16;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s22;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;5.5867,-.8949,0;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;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;7.4246,-1.1601,0;8.2057,1.7252,0;-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;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.1167,1.4719,0;7.7549,.7021,0;7.8951,-.991,0;8.1218,2.2181,0;
Duplicates	CHEMBL5188419_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188419_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188419_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188419_p0.sdf