CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191237 (2533536)

Formula C₁₈H₂₄N₂O₂S

MW 332.46

InChIKey QICNTESRXJVEQX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 3.54

logP 4.035

PSA 70.67

MR 94.963

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.45133

PM7_Total_Energy_ev -3674.54732

PM7_Electronic_Energy_ev -28743.51176

PM7_Dipole_Debye 5.63597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.913

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 362.98

PM7_COSMO_Volue_cubic_ang 419.42

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.913

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.1353307433718127

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

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

Canonical_SMILES CC(CN(C(=O)C)Cc1csc(n1)COc1ccc(cc1)C)C

InChI 1/C18H24N2O2S/c1-13(2)9-20(15(4)21)10-16-12-23-18(19-16)11-22-17-7-5-14(3)6-8-17/h5-8,12-13H,9-11H2,1-4H3

InChI_3D 1S/C18H24N2O2S/c1-13(2)9-20(15(4)21)10-16-12-23-18(19-16)11-22-17-7-5-14(3)6-8-17/h5-8,12-13H,9-11H2,1-4H3

AuxInfo 1/0/N:13,14,11,12,1,2,3,4,17,15,16,5,18,6,10,8,7,9,19,20,21,22,23/E:(1,2)(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;s6;s10;;;s8;s9;;s13s14s17;s8d9;s10s15s17;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;/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;.2222,-2.6364,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;-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;.1693,-3.1336,0;.2751,-2.1392,0;.7194,-2.6893,0;-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;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;

Duplicates CHEMBL5191237

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191237.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191237.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191237.sdf

Formula	C₁₈H₂₄N₂O₂S
MW	332.46
InChIKey	QICNTESRXJVEQX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	3.54
logP	4.035
PSA	70.67
MR	94.963
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.45133
PM7_Total_Energy_ev	-3674.54732
PM7_Electronic_Energy_ev	-28743.51176
PM7_Dipole_Debye	5.63597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.913
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	362.98
PM7_COSMO_Volue_cubic_ang	419.42
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.913
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.1353307433718127
OPENEYE_Name	~{N}-isobutyl-~{N}-[[2-[(4-methylphenoxy)methyl]thiazol-4-yl]methyl]acetamide
SMILES	c1cc(ccc1C)OCc2nc(cs2)CN(C(=O)C)CC(C)C
Canonical_SMILES	CC(CN(C(=O)C)Cc1csc(n1)COc1ccc(cc1)C)C
InChI	1/C18H24N2O2S/c1-13(2)9-20(15(4)21)10-16-12-23-18(19-16)11-22-17-7-5-14(3)6-8-17/h5-8,12-13H,9-11H2,1-4H3
InChI_3D	1S/C18H24N2O2S/c1-13(2)9-20(15(4)21)10-16-12-23-18(19-16)11-22-17-7-5-14(3)6-8-17/h5-8,12-13H,9-11H2,1-4H3
AuxInfo	1/0/N:13,14,11,12,1,2,3,4,17,15,16,5,18,6,10,8,7,9,19,20,21,22,23/E:(1,2)(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;s6;s10;;;s8;s9;;s13s14s17;s8d9;s10s15s17;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;/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;.2222,-2.6364,0;-3.2723,-2.3992,0;-4.1609,-1.2989,0;-.5889,-.8082,0;2.2646,1.2597,0;-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;.1693,-3.1336,0;.2751,-2.1392,0;.7194,-2.6893,0;-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;-2.225,-2.0078,0;-2.1192,-1.0134,0;-3.1136,-.9076,0;
Duplicates	CHEMBL5191237
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191237.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191237.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191237.sdf