CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188137_p0 (2530087)

Formula C₁₅H₁₆FN₅O₂S

MW 349.38

InChIKey HHUKYYTZJWBMFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.85

logP 1.8806

PSA 117.15

MR 91.2992

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.72762

PM7_Total_Energy_ev -4218.37536

PM7_Electronic_Energy_ev -30542.40115

PM7_Dipole_Debye 5.79602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 342.52

PM7_COSMO_Volue_cubic_ang 388.35

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.2190226507895416

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

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CC(C4)(CN)O)OC)F

Canonical_SMILES NCC1(O)CN(C1)c1nn2c(s1)ncc2c1ccc(cc1OC)F

InChI 1/C15H16FN5O2S/c1-23-12-4-9(16)2-3-10(12)11-5-18-13-21(11)19-14(24-13)20-7-15(22,6-17)8-20/h2-5,22H,6-8,17H2,1H3

InChI_3D 1S/C15H16FN5O2S/c1-23-12-4-9(16)2-3-10(12)11-5-18-13-21(11)19-14(24-13)20-7-15(22,6-17)8-20/h2-5,22H,6-8,17H2,1H3

AuxInfo 1/0/N:14,2,1,3,4,15,11,12,7,5,8,6,9,10,13,23,20,16,17,19,18,21,22,24/E:(7,8)/rA:40nCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11s12;;s13;s4d9;d10;s8s9s17;s10s11s12;s15;s13;s6s14;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s20;s20;s21;/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;4.7887,.6836,0;4.7817,-.7304,0;5.4923,-.0269,0;-2.3529,-1.417,0;6.7235,-1.2705,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4271,-1.9811,0;6.2029,.6767,0;-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;5.1441,1.0354,0;4.437,1.0389,0;4.4264,-1.0822,0;5.1335,-1.0857,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;6.3682,-1.6223,0;7.0788,-.9187,0;7.2953,-2.4634,0;7.9107,-1.8541,0;6.6852,.5448,0;

Duplicates CHEMBL5188137_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188137_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188137_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188137_p0.sdf

Formula	C₁₅H₁₆FN₅O₂S
MW	349.38
InChIKey	HHUKYYTZJWBMFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.85
logP	1.8806
PSA	117.15
MR	91.2992
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.72762
PM7_Total_Energy_ev	-4218.37536
PM7_Electronic_Energy_ev	-30542.40115
PM7_Dipole_Debye	5.79602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	342.52
PM7_COSMO_Volue_cubic_ang	388.35
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.2190226507895416
OPENEYE_Name	3-(aminomethyl)-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]azetidin-3-ol
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CC(C4)(CN)O)OC)F
Canonical_SMILES	NCC1(O)CN(C1)c1nn2c(s1)ncc2c1ccc(cc1OC)F
InChI	1/C15H16FN5O2S/c1-23-12-4-9(16)2-3-10(12)11-5-18-13-21(11)19-14(24-13)20-7-15(22,6-17)8-20/h2-5,22H,6-8,17H2,1H3
InChI_3D	1S/C15H16FN5O2S/c1-23-12-4-9(16)2-3-10(12)11-5-18-13-21(11)19-14(24-13)20-7-15(22,6-17)8-20/h2-5,22H,6-8,17H2,1H3
AuxInfo	1/0/N:14,2,1,3,4,15,11,12,7,5,8,6,9,10,13,23,20,16,17,19,18,21,22,24/E:(7,8)/rA:40nCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11s12;;s13;s4d9;d10;s8s9s17;s10s11s12;s15;s13;s6s14;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s14;s14;s14;s15;s15;s20;s20;s21;/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;4.7887,.6836,0;4.7817,-.7304,0;5.4923,-.0269,0;-2.3529,-1.417,0;6.7235,-1.2705,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4271,-1.9811,0;6.2029,.6767,0;-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;5.1441,1.0354,0;4.437,1.0389,0;4.4264,-1.0822,0;5.1335,-1.0857,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;6.3682,-1.6223,0;7.0788,-.9187,0;7.2953,-2.4634,0;7.9107,-1.8541,0;6.6852,.5448,0;
Duplicates	CHEMBL5188137_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188137_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188137_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188137_p0.sdf