CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198651 (2541579)

Formula C₂₂H₃₂N₂O₂S

MW 388.57

InChIKey LYACICUBZYQKMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 5.5954

PSA 70.67

MR 114.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.91568

PM7_Total_Energy_ev -4274.44322

PM7_Electronic_Energy_ev -35738.49626

PM7_Dipole_Debye 3.10121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 454.74

PM7_COSMO_Volue_cubic_ang 504.63

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.8545

PM7_Electronigativity_ev 4.8545

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 2.9133601495858574

OPENEYE_Name ~{N}-isobutyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]hexanamide

SMILES c1cc(ccc1C)OCc2nc(cs2)CN(C(=O)CCCCC)CC(C)C

Canonical_SMILES CCCCCC(=O)N(Cc1csc(n1)COc1ccc(cc1)C)CC(C)C

InChI 1/C22H32N2O2S/c1-5-6-7-8-22(25)24(13-17(2)3)14-19-16-27-21(23-19)15-26-20-11-9-18(4)10-12-20/h9-12,16-17H,5-8,13-15H2,1-4H3

InChI_3D 1S/C22H32N2O2S/c1-5-6-7-8-22(25)24(13-17(2)3)14-19-16-27-21(23-19)15-26-20-11-9-18(4)10-12-20/h9-12,16-17H,5-8,13-15H2,1-4H3

AuxInfo 1/0/N:12,13,14,11,18,20,19,17,1,2,3,4,21,15,16,5,22,6,8,7,9,10,23,24,25,26,27/E:(2,3)(9,10)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;s6;;;;s8;s9;s10;s12;s17;s18s19;;s13s14s21;s8d9;s10s15s21;d10;s7s16;s5s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;4.1997,-3.0598,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;.2222,-2.6364,0;3.2053,-2.9539,0;1.2166,-2.7423,0;2.211,-2.8481,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;3.216,1.5674,0;.5007,1.5426,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.7821,1.1062,0;6.5278,-.7489,0;5.8577,-1.4912,0;6.5639,-1.4551,0;4.1468,-3.557,0;4.2526,-2.5626,0;4.6969,-3.1127,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8964,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;.1693,-3.1336,0;.2751,-2.1392,0;3.2583,-2.4568,0;3.1524,-3.4511,0;1.1636,-3.2394,0;1.2695,-2.2451,0;2.2639,-2.3509,0;2.158,-3.3453,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;

Duplicates CHEMBL5198651

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198651.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198651.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198651.sdf

Formula	C₂₂H₃₂N₂O₂S
MW	388.57
InChIKey	LYACICUBZYQKMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	5.5954
PSA	70.67
MR	114.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.91568
PM7_Total_Energy_ev	-4274.44322
PM7_Electronic_Energy_ev	-35738.49626
PM7_Dipole_Debye	3.10121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	454.74
PM7_COSMO_Volue_cubic_ang	504.63
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.8545
PM7_Electronigativity_ev	4.8545
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	2.9133601495858574
OPENEYE_Name	~{N}-isobutyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]hexanamide
SMILES	c1cc(ccc1C)OCc2nc(cs2)CN(C(=O)CCCCC)CC(C)C
Canonical_SMILES	CCCCCC(=O)N(Cc1csc(n1)COc1ccc(cc1)C)CC(C)C
InChI	1/C22H32N2O2S/c1-5-6-7-8-22(25)24(13-17(2)3)14-19-16-27-21(23-19)15-26-20-11-9-18(4)10-12-20/h9-12,16-17H,5-8,13-15H2,1-4H3
InChI_3D	1S/C22H32N2O2S/c1-5-6-7-8-22(25)24(13-17(2)3)14-19-16-27-21(23-19)15-26-20-11-9-18(4)10-12-20/h9-12,16-17H,5-8,13-15H2,1-4H3
AuxInfo	1/0/N:12,13,14,11,18,20,19,17,1,2,3,4,21,15,16,5,22,6,8,7,9,10,23,24,25,26,27/E:(2,3)(9,10)(11,12)/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;s6;;;;s8;s9;s10;s12;s17;s18s19;;s13s14s21;s8d9;s10s15s21;d10;s7s16;s5s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;;1.3131,.9519,0;-.7722,-2.5306,0;6.1928,-1.12,0;4.1997,-3.0598,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;.2222,-2.6364,0;3.2053,-2.9539,0;1.2166,-2.7423,0;2.211,-2.8481,0;-2.1721,-1.5106,0;-3.1665,-1.4048,0;1.0014,0,0;-1.1777,-1.6165,0;-1.3611,-3.3388,0;3.216,1.5674,0;.5007,1.5426,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.7821,1.1062,0;6.5278,-.7489,0;5.8577,-1.4912,0;6.5639,-1.4551,0;4.1468,-3.557,0;4.2526,-2.5626,0;4.6969,-3.1127,0;-2.7751,-2.4521,0;-3.7695,-2.3462,0;-3.3253,-2.8964,0;-4.1079,-.8017,0;-4.2138,-1.7961,0;-4.6581,-1.246,0;-.993,-.5138,0;-.1847,-1.1027,0;2.1107,1.7354,0;2.4184,.7839,0;.1693,-3.1336,0;.2751,-2.1392,0;3.2583,-2.4568,0;3.1524,-3.4511,0;1.1636,-3.2394,0;1.2695,-2.2451,0;2.2639,-2.3509,0;2.158,-3.3453,0;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;
Duplicates	CHEMBL5198651
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198651.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198651.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198651.sdf