CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187946_p0 (2529884)

Formula C₁₆H₁₈FN₅O₂S

MW 363.41

InChIKey CINWOKNKISYTFR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 1.49

logP 2.2691

PSA 117.15

MR 96.0682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.32244

PM7_Total_Energy_ev -4369.53222

PM7_Electronic_Energy_ev -33818.3063

PM7_Dipole_Debye 3.70923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 343.01

PM7_COSMO_Volue_cubic_ang 404.09

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 3.307046480439618

OPENEYE_Name (1~{S},3~{S},4~{R})-4-amino-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-ol

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(C(C4)O)N)OC)F

Canonical_SMILES COc1cc(F)ccc1c1cnc2n1nc(s2)N1CC[C@H]([C@H](C1)O)N

InChI 1/C16H18FN5O2S/c1-24-14-6-9(17)2-3-10(14)12-7-19-15-22(12)20-16(25-15)21-5-4-11(18)13(23)8-21/h2-3,6-7,11,13,23H,4-5,8,18H2,1H3

InChI_3D 1S/C16H18FN5O2S/c1-24-14-6-9(17)2-3-10(14)12-7-19-15-22(12)20-16(25-15)21-5-4-11(18)13(23)8-21/h2-3,6-7,11,13,23H,4-5,8,18H2,1H3/t11-,13+/m1/s1

AuxInfo 1/0/N:16,2,1,11,12,3,4,13,7,5,14,8,15,6,9,10,24,21,17,18,20,19,22,23,25/rA:43cCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;s11;;s11;s13s14;;s4d9;d10;s8s9s18;s10s12s13;s14;s15;s6s16;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s21;s21;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;5.5954,.8401,0;4.5902,.8451,0;4.5816,-.8899,0;6.0886,-.0299,0;5.5867,-.8949,0;-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;5.2759,-2.6171,0;-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;4.6804,1.3369,0;4.1219,1.0203,0;4.1115,-1.0604,0;4.6669,-1.3826,0;6.4735,.2892,0;6.0561,-1.0673,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.3358,-1.6522,0;7.8951,-.991,0;5.6577,-2.94,0;

Duplicates CHEMBL5187946_p0;CHEMBL5198037_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187946_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187946_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187946_p0.sdf

Formula	C₁₆H₁₈FN₅O₂S
MW	363.41
InChIKey	CINWOKNKISYTFR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	1.49
logP	2.2691
PSA	117.15
MR	96.0682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.32244
PM7_Total_Energy_ev	-4369.53222
PM7_Electronic_Energy_ev	-33818.3063
PM7_Dipole_Debye	3.70923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	343.01
PM7_COSMO_Volue_cubic_ang	404.09
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	3.307046480439618
OPENEYE_Name	(1~{S},3~{S},4~{R})-4-amino-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-ol
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(C(C4)O)N)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1cnc2n1nc(s2)N1CC[C@H]([C@H](C1)O)N
InChI	1/C16H18FN5O2S/c1-24-14-6-9(17)2-3-10(14)12-7-19-15-22(12)20-16(25-15)21-5-4-11(18)13(23)8-21/h2-3,6-7,11,13,23H,4-5,8,18H2,1H3
InChI_3D	1S/C16H18FN5O2S/c1-24-14-6-9(17)2-3-10(14)12-7-19-15-22(12)20-16(25-15)21-5-4-11(18)13(23)8-21/h2-3,6-7,11,13,23H,4-5,8,18H2,1H3/t11-,13+/m1/s1
AuxInfo	1/0/N:16,2,1,11,12,3,4,13,7,5,14,8,15,6,9,10,24,21,17,18,20,19,22,23,25/rA:43cCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;s11;;s11;s13s14;;s4d9;d10;s8s9s18;s10s12s13;s14;s15;s6s16;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s21;s21;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;5.5954,.8401,0;4.5902,.8451,0;4.5816,-.8899,0;6.0886,-.0299,0;5.5867,-.8949,0;-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;5.2759,-2.6171,0;-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;4.6804,1.3369,0;4.1219,1.0203,0;4.1115,-1.0604,0;4.6669,-1.3826,0;6.4735,.2892,0;6.0561,-1.0673,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.3358,-1.6522,0;7.8951,-.991,0;5.6577,-2.94,0;
Duplicates	CHEMBL5187946_p0;CHEMBL5198037_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187946_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187946_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187946_p0.sdf