CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199435_p0 (2542396)

Formula C₁₇H₂₀FN₅O₂S

MW 377.44

InChIKey GPYRIDXFRONXQJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

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 1.84

logP 2.6608

PSA 117.15

MR 100.913

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.451

PM7_Total_Energy_ev -4519.34317

PM7_Electronic_Energy_ev -35260.21246

PM7_Dipole_Debye 7.50134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 365.75

PM7_COSMO_Volue_cubic_ang 427.76

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -4.6975

PM7_Electronigativity_ev 4.6975

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 2.9262042500994565

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

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

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

InChI 1/C17H20FN5O2S/c1-25-14-8-11(18)2-3-12(14)13-9-20-15-23(13)21-16(26-15)22-6-4-17(19,10-24)5-7-22/h2-3,8-9,24H,4-7,10,19H2,1H3

InChI_3D 1S/C17H20FN5O2S/c1-25-14-8-11(18)2-3-12(14)13-9-20-15-23(13)21-16(26-15)22-6-4-17(19,10-24)5-7-22/h2-3,8-9,24H,4-7,10,19H2,1H3

AuxInfo 1/0/N:16,2,1,11,12,13,14,3,4,17,7,5,8,6,9,10,15,25,22,18,19,21,20,23,24,26/E:(4,5)(6,7)/rA:46nCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHH/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;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;7.3358,-1.6522,0;8.1218,2.2181,0;

Duplicates CHEMBL5199435_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199435_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199435_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199435_p0.sdf

Formula	C₁₇H₂₀FN₅O₂S
MW	377.44
InChIKey	GPYRIDXFRONXQJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
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	1.84
logP	2.6608
PSA	117.15
MR	100.913
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.451
PM7_Total_Energy_ev	-4519.34317
PM7_Electronic_Energy_ev	-35260.21246
PM7_Dipole_Debye	7.50134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	365.75
PM7_COSMO_Volue_cubic_ang	427.76
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-4.6975
PM7_Electronigativity_ev	4.6975
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	2.9262042500994565
OPENEYE_Name	[4-amino-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-piperidyl]methanol
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(CO)N)OC)F
Canonical_SMILES	OCC1(N)CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F
InChI	1/C17H20FN5O2S/c1-25-14-8-11(18)2-3-12(14)13-9-20-15-23(13)21-16(26-15)22-6-4-17(19,10-24)5-7-22/h2-3,8-9,24H,4-7,10,19H2,1H3
InChI_3D	1S/C17H20FN5O2S/c1-25-14-8-11(18)2-3-12(14)13-9-20-15-23(13)21-16(26-15)22-6-4-17(19,10-24)5-7-22/h2-3,8-9,24H,4-7,10,19H2,1H3
AuxInfo	1/0/N:16,2,1,11,12,13,14,3,4,17,7,5,8,6,9,10,15,25,22,18,19,21,20,23,24,26/E:(4,5)(6,7)/rA:46nCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHH/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;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;7.3358,-1.6522,0;8.1218,2.2181,0;
Duplicates	CHEMBL5199435_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199435_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199435_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199435_p0.sdf