CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196893_p0 (2539740)

Formula C₁₉H₂₄FN₅OS

MW 389.49

InChIKey MPZKUYOHNUHRGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

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 4.17

logP 4.467

PSA 96.92

MR 109.365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.06623

PM7_Total_Energy_ev -4524.51657

PM7_Electronic_Energy_ev -37751.92286

PM7_Dipole_Debye 5.88135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 383.94

PM7_COSMO_Volue_cubic_ang 464.13

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 2.954145598568209

OPENEYE_Name 1-[5-(4-fluoro-2-isopropoxy-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)OC(C)C)F

Canonical_SMILES CC(Oc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC(CC1)(C)N)C

InChI 1/C19H24FN5OS/c1-12(2)26-16-10-13(20)4-5-14(16)15-11-22-17-25(15)23-18(27-17)24-8-6-19(3,21)7-9-24/h4-5,10-12H,6-9,21H2,1-3H3

InChI_3D 1S/C19H24FN5OS/c1-12(2)26-16-10-13(20)4-5-14(16)15-11-22-17-25(15)23-18(27-17)24-8-6-19(3,21)7-9-24/h4-5,10-12H,6-9,21H2,1-3H3

AuxInfo 1/0/N:17,18,16,2,1,11,12,13,14,3,4,19,7,5,8,6,9,10,15,26,24,20,21,23,22,25,27/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;s15;;;s17s18;s4d9;d10;s8s9s21;s10s13s14;s15;s6s19;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s24;/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;7.4358,1.087,0;-3.3323,-1.619,0;-2.5549,-.4376,0;-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;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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-3.4333,-1.1293,0;-3.2312,-2.1087,0;-3.8219,-1.72,0;-3.0446,-.5386,0;-2.0652,-.3366,0;-2.6559,.0521,0;-2.2519,-1.9067,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5196893_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196893_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196893_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196893_p0.sdf

Formula	C₁₉H₂₄FN₅OS
MW	389.49
InChIKey	MPZKUYOHNUHRGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
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	4.17
logP	4.467
PSA	96.92
MR	109.365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.06623
PM7_Total_Energy_ev	-4524.51657
PM7_Electronic_Energy_ev	-37751.92286
PM7_Dipole_Debye	5.88135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	383.94
PM7_COSMO_Volue_cubic_ang	464.13
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	2.954145598568209
OPENEYE_Name	1-[5-(4-fluoro-2-isopropoxy-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)OC(C)C)F
Canonical_SMILES	CC(Oc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC(CC1)(C)N)C
InChI	1/C19H24FN5OS/c1-12(2)26-16-10-13(20)4-5-14(16)15-11-22-17-25(15)23-18(27-17)24-8-6-19(3,21)7-9-24/h4-5,10-12H,6-9,21H2,1-3H3
InChI_3D	1S/C19H24FN5OS/c1-12(2)26-16-10-13(20)4-5-14(16)15-11-22-17-25(15)23-18(27-17)24-8-6-19(3,21)7-9-24/h4-5,10-12H,6-9,21H2,1-3H3
AuxInfo	1/0/N:17,18,16,2,1,11,12,13,14,3,4,19,7,5,8,6,9,10,15,26,24,20,21,23,22,25,27/E:(1,2)(6,7)(8,9)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;s15;;;s17s18;s4d9;d10;s8s9s21;s10s13s14;s15;s6s19;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s24;s24;/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;7.4358,1.087,0;-3.3323,-1.619,0;-2.5549,-.4376,0;-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;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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-3.4333,-1.1293,0;-3.2312,-2.1087,0;-3.8219,-1.72,0;-3.0446,-.5386,0;-2.0652,-.3366,0;-2.6559,.0521,0;-2.2519,-1.9067,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5196893_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196893_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196893_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196893_p0.sdf