CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185317 (2527090)

Formula C₁₇H₂₀N₂O₂S

MW 316.42

InChIKey LVTLEBUFTDITNA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.2721

PSA 79.46

MR 88.9592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.87581

PM7_Total_Energy_ev -3497.69205

PM7_Electronic_Energy_ev -25106.8017

PM7_Dipole_Debye 5.30811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 347.6

PM7_COSMO_Volue_cubic_ang 381.6

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 3.3045371457748276

OPENEYE_Name ~{N}-cyclohexyl-2-(4-methoxyphenyl)thiazole-4-carboxamide

SMILES c1cc(ccc1c2nc(cs2)C(=O)NC3CCCCC3)OC

Canonical_SMILES COc1ccc(cc1)c1scc(n1)C(=O)NC1CCCCC1

InChI 1/C17H20N2O2S/c1-21-14-9-7-12(8-10-14)17-19-15(11-22-17)16(20)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H20N2O2S/c1-21-14-9-7-12(8-10-14)17-19-15(11-22-17)16(20)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,20)

AuxInfo 1/1/N:17,11,12,13,14,15,1,2,3,4,5,6,16,7,8,10,9,19,18,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;s8;;s11;s11;s12;s13;s14s15;;s8d9;s10s16;d10;s7s17;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.0723,-5.1421,0;-.242,-4.5848,0;-1.9727,-4.7069,0;-.3127,-3.5821,0;-2.0434,-3.7042,0;-1.2138,-3.1367,0;5.3381,3.164,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;5.1289,2.1861,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-1.3656,-5.5471,0;-.7251,-5.5019,0;-.0392,-5.0418,0;.2432,-4.464,0;-2.47,-4.6555,0;-2.1093,-5.1879,0;.1844,-3.635,0;-.1733,-3.1019,0;-2.2489,-3.2484,0;-2.5283,-3.8265,0;-1.5621,-2.778,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;.3139,-1.7752,0;

Duplicates CHEMBL5185317

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185317.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185317.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185317.sdf

Formula	C₁₇H₂₀N₂O₂S
MW	316.42
InChIKey	LVTLEBUFTDITNA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.2721
PSA	79.46
MR	88.9592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.87581
PM7_Total_Energy_ev	-3497.69205
PM7_Electronic_Energy_ev	-25106.8017
PM7_Dipole_Debye	5.30811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	347.6
PM7_COSMO_Volue_cubic_ang	381.6
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	3.3045371457748276
OPENEYE_Name	~{N}-cyclohexyl-2-(4-methoxyphenyl)thiazole-4-carboxamide
SMILES	c1cc(ccc1c2nc(cs2)C(=O)NC3CCCCC3)OC
Canonical_SMILES	COc1ccc(cc1)c1scc(n1)C(=O)NC1CCCCC1
InChI	1/C17H20N2O2S/c1-21-14-9-7-12(8-10-14)17-19-15(11-22-17)16(20)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H20N2O2S/c1-21-14-9-7-12(8-10-14)17-19-15(11-22-17)16(20)18-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,18,20)
AuxInfo	1/1/N:17,11,12,13,14,15,1,2,3,4,5,6,16,7,8,10,9,19,18,20,21,22/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s6;s8;;s11;s11;s12;s13;s14s15;;s8d9;s10s16;d10;s7s17;s5s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s19;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;-.3065,.9519,0;2.2646,1.2597,0;4.1774,1.8784,0;;1.3131,.9519,0;-.5889,-.8082,0;-1.0723,-5.1421,0;-.242,-4.5848,0;-1.9727,-4.7069,0;-.3127,-3.5821,0;-2.0434,-3.7042,0;-1.2138,-3.1367,0;5.3381,3.164,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;5.1289,2.1861,0;.5007,1.5426,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7821,1.1062,0;-1.3656,-5.5471,0;-.7251,-5.5019,0;-.0392,-5.0418,0;.2432,-4.464,0;-2.47,-4.6555,0;-2.1093,-5.1879,0;.1844,-3.635,0;-.1733,-3.1019,0;-2.2489,-3.2484,0;-2.5283,-3.8265,0;-1.5621,-2.778,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;.3139,-1.7752,0;
Duplicates	CHEMBL5185317
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185317.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185317.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185317.sdf