CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190339_p0 (2532545)

Formula C₁₆H₁₇F₂N₅OS

MW 365.4

InChIKey QFVHQTVVHQPDCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.2463

PSA 96.92

MR 94.9574

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.36196

PM7_Total_Energy_ev -4526.2279

PM7_Electronic_Energy_ev -33161.24309

PM7_Dipole_Debye 4.53777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.763

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 346.75

PM7_COSMO_Volue_cubic_ang 401.67

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.763

PM7_Energy_Gap_ev 7.628

PM7_Global_Hardness_ev 3.814

PM7_Global_Softness_ev 0.26219192448872575

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.9535

PM7_Electrophilicity_ev 3.2108810959622445

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

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

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

InChI 1/C16H17F2N5OS/c1-24-14-6-9(17)2-3-10(14)13-7-20-15-23(13)21-16(25-15)22-5-4-12(19)11(18)8-22/h2-3,6-7,11-12H,4-5,8,19H2,1H3

InChI_3D 1S/C16H17F2N5OS/c1-24-14-6-9(17)2-3-10(14)13-7-20-15-23(13)21-16(25-15)22-5-4-12(19)11(18)8-22/h2-3,6-7,11-12H,4-5,8,19H2,1H3/t11-,12+/m0/s1

AuxInfo 1/0/N:16,2,1,11,12,3,4,13,7,5,15,14,8,6,9,10,23,24,21,17,18,20,19,22,25/rA:42cCCCCCCCCCCCCCCCCNNNNNOFFSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;s11;;s11;s13s14;;s4d9;d10;s8s9s18;s10s12s13;s14;s6s16;s7;s15;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s21;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;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;-1.3735,-1.2149,0;-.6724,-4.6202,0;5.4091,-1.879,0;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;

Duplicates CHEMBL5190339_p0;CHEMBL5197359_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190339_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190339_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190339_p0.sdf

Formula	C₁₆H₁₇F₂N₅OS
MW	365.4
InChIKey	QFVHQTVVHQPDCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.2463
PSA	96.92
MR	94.9574
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.36196
PM7_Total_Energy_ev	-4526.2279
PM7_Electronic_Energy_ev	-33161.24309
PM7_Dipole_Debye	4.53777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.763
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	346.75
PM7_COSMO_Volue_cubic_ang	401.67
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.763
PM7_Energy_Gap_ev	7.628
PM7_Global_Hardness_ev	3.814
PM7_Global_Softness_ev	0.26219192448872575
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.9535
PM7_Electrophilicity_ev	3.2108810959622445
OPENEYE_Name	(3~{S},4~{R})-3-fluoro-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-amine
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(C(C4)F)N)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1cnc2n1nc(s2)N1CC[C@H]([C@H](C1)F)N
InChI	1/C16H17F2N5OS/c1-24-14-6-9(17)2-3-10(14)13-7-20-15-23(13)21-16(25-15)22-5-4-12(19)11(18)8-22/h2-3,6-7,11-12H,4-5,8,19H2,1H3
InChI_3D	1S/C16H17F2N5OS/c1-24-14-6-9(17)2-3-10(14)13-7-20-15-23(13)21-16(25-15)22-5-4-12(19)11(18)8-22/h2-3,6-7,11-12H,4-5,8,19H2,1H3/t11-,12+/m0/s1
AuxInfo	1/0/N:16,2,1,11,12,3,4,13,7,5,15,14,8,6,9,10,23,24,21,17,18,20,19,22,25/rA:42cCCCCCCCCCCCCCCCCNNNNNOFFSHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;s11;;s11;s13s14;;s4d9;d10;s8s9s18;s10s12s13;s14;s6s16;s7;s15;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s21;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;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;-1.3735,-1.2149,0;-.6724,-4.6202,0;5.4091,-1.879,0;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;
Duplicates	CHEMBL5190339_p0;CHEMBL5197359_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190339_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190339_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190339_p0.sdf