CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186558 (2528410)

Formula C₁₃H₁₀N₂OS

MW 242.29

InChIKey WBZWDWMNZZULHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 2.8658

PSA 63.13

MR 68.7465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.90948

PM7_Total_Energy_ev -2574.69969

PM7_Electronic_Energy_ev -16072.05581

PM7_Dipole_Debye 4.50225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 256.32

PM7_COSMO_Volue_cubic_ang 275.24

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 3.267864813796894

OPENEYE_Name (1-methylindol-3-yl)-thiazol-2-yl-methanone

SMILES c1ccc2c(c1)c(cn2C)C(=O)c3nccs3

Canonical_SMILES O=C(c1cn(c2c1cccc2)C)c1nccs1

InChI 1/C13H10N2OS/c1-15-8-10(9-4-2-3-5-11(9)15)12(16)13-14-6-7-17-13/h2-8H,1H3

InChI_3D 1S/C13H10N2OS/c1-15-8-10(9-4-2-3-5-11(9)15)12(16)13-14-6-7-17-13/h2-8H,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,7,6,8,9,10,12,11,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s8;d4s8;;s9s11;;s5d11;s6s10s13;d12;s7s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.5938,-1.3017,0;3.2858,.5023,0;5.3846,-2.2795,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9809,-1.4715,0;3.0028,-1.2636,0;3.0028,2.268,0;4.7259,-.8021,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.3903,-2.3888,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0506,-1.0983,0;3.7858,.5023,0;5.7197,-2.6506,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;

Duplicates CHEMBL5186558

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186558.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186558.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186558.sdf

Formula	C₁₃H₁₀N₂OS
MW	242.29
InChIKey	WBZWDWMNZZULHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	2.8658
PSA	63.13
MR	68.7465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.90948
PM7_Total_Energy_ev	-2574.69969
PM7_Electronic_Energy_ev	-16072.05581
PM7_Dipole_Debye	4.50225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	256.32
PM7_COSMO_Volue_cubic_ang	275.24
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	3.267864813796894
OPENEYE_Name	(1-methylindol-3-yl)-thiazol-2-yl-methanone
SMILES	c1ccc2c(c1)c(cn2C)C(=O)c3nccs3
Canonical_SMILES	O=C(c1cn(c2c1cccc2)C)c1nccs1
InChI	1/C13H10N2OS/c1-15-8-10(9-4-2-3-5-11(9)15)12(16)13-14-6-7-17-13/h2-8H,1H3
InChI_3D	1S/C13H10N2OS/c1-15-8-10(9-4-2-3-5-11(9)15)12(16)13-14-6-7-17-13/h2-8H,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,7,6,8,9,10,12,11,14,15,16,17/rA:27nCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d6s8;d4s8;;s9s11;;s5d11;s6s10s13;d12;s7s11;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.5938,-1.3017,0;3.2858,.5023,0;5.3846,-2.2795,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9809,-1.4715,0;3.0028,-1.2636,0;3.0028,2.268,0;4.7259,-.8021,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.3903,-2.3888,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.0506,-1.0983,0;3.7858,.5023,0;5.7197,-2.6506,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;
Duplicates	CHEMBL5186558
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186558.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186558.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186558.sdf