CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187817_p0 (2529752)

Formula C₁₇H₂₀FN₅OS

MW 361.44

InChIKey OMAFQZGNHUKXMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 3.24

logP 3.6884

PSA 96.92

MR 99.7514

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.80394

PM7_Total_Energy_ev -4224.49167

PM7_Electronic_Energy_ev -32517.2889

PM7_Dipole_Debye 7.55016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 360.14

PM7_COSMO_Volue_cubic_ang 413.74

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.9473467463479417

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

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

Canonical_SMILES COc1ccc(c(c1)F)c1cnc2n1nc(s2)N1CCC(CC1)(C)N

InChI 1/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-14(10-20-15(23)25-16)12-4-3-11(24-2)9-13(12)18/h3-4,9-10H,5-8,19H2,1-2H3

InChI_3D 1S/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-14(10-20-15(23)25-16)12-4-3-11(24-2)9-13(12)18/h3-4,9-10H,5-8,19H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,11,12,13,14,3,4,6,5,7,8,9,10,15,24,22,18,19,21,20,23,25/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;;;;s11;s12;s11s12;s15;;s4d9;d10;s8s9s19;s10s13s14;s15;s6s17;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s22;s22;/rC:-.7139,-1.9631,0;-1.0273,-2.9127,0;.6189,-3.4612,0;;.2709,-1.7614,0;-.3659,-3.6628,0;.9422,-2.5095,0;.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;7.4358,1.087,0;-.021,-5.3602,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;-.6834,-4.6111,0;1.9219,-2.3089,0;2.4944,.797,0;-1.0462,-1.5895,0;-1.5171,-3.013,0;.9495,-3.8362,0;-.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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;.3536,-5.0289,0;-.3955,-5.6914,0;.3103,-5.7347,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5187817_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187817_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187817_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187817_p0.sdf

Formula	C₁₇H₂₀FN₅OS
MW	361.44
InChIKey	OMAFQZGNHUKXMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	3.24
logP	3.6884
PSA	96.92
MR	99.7514
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.80394
PM7_Total_Energy_ev	-4224.49167
PM7_Electronic_Energy_ev	-32517.2889
PM7_Dipole_Debye	7.55016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	360.14
PM7_COSMO_Volue_cubic_ang	413.74
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.9473467463479417
OPENEYE_Name	1-[5-(2-fluoro-4-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(C)N)F)OC
Canonical_SMILES	COc1ccc(c(c1)F)c1cnc2n1nc(s2)N1CCC(CC1)(C)N
InChI	1/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-14(10-20-15(23)25-16)12-4-3-11(24-2)9-13(12)18/h3-4,9-10H,5-8,19H2,1-2H3
InChI_3D	1S/C17H20FN5OS/c1-17(19)5-7-22(8-6-17)16-21-23-14(10-20-15(23)25-16)12-4-3-11(24-2)9-13(12)18/h3-4,9-10H,5-8,19H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,11,12,13,14,3,4,6,5,7,8,9,10,15,24,22,18,19,21,20,23,25/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;;;;s11;s12;s11s12;s15;;s4d9;d10;s8s9s19;s10s13s14;s15;s6s17;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s22;s22;/rC:-.7139,-1.9631,0;-1.0273,-2.9127,0;.6189,-3.4612,0;;.2709,-1.7614,0;-.3659,-3.6628,0;.9422,-2.5095,0;.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;7.4358,1.087,0;-.021,-5.3602,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;-.6834,-4.6111,0;1.9219,-2.3089,0;2.4944,.797,0;-1.0462,-1.5895,0;-1.5171,-3.013,0;.9495,-3.8362,0;-.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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;.3536,-5.0289,0;-.3955,-5.6914,0;.3103,-5.7347,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5187817_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187817_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187817_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187817_p0.sdf