CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109235 (9910)

Formula C₁₃H₁₅NO₂S

MW 249.33

InChIKey AXMIJKLYRBIWJK-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.9794

PSA 66.57

MR 70.7057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.37616

PM7_Total_Energy_ev -2752.92644

PM7_Electronic_Energy_ev -18290.68929

PM7_Dipole_Debye 2.40444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.233

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 261.25

PM7_COSMO_Volue_cubic_ang 303.18

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.233

PM7_Energy_Gap_ev 7.594

PM7_Global_Hardness_ev 3.797

PM7_Global_Softness_ev 0.2633658151171978

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -0.94925

PM7_Electrophilicity_ev 2.5912688964972346

OPENEYE_Name ~{N}-[2-(5-methoxybenzothiophen-3-yl)ethyl]acetamide

SMILES c1cc2c(cc1OC)c(cs2)CCNC(=O)C

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)C)cs2

InChI 1/C13H15NO2S/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H15NO2S/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:10,11,1,2,12,13,3,4,9,6,7,5,8,14,15,16,17/F:m/rA:32nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s9;;s6;s12;s9s13;d9;s7s11;s4s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;4.5988,-3.3737,0;4.9078,-4.3247,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;

Duplicates CHEMBL109235

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109235.sdf

Formula	C₁₃H₁₅NO₂S
MW	249.33
InChIKey	AXMIJKLYRBIWJK-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.9794
PSA	66.57
MR	70.7057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.37616
PM7_Total_Energy_ev	-2752.92644
PM7_Electronic_Energy_ev	-18290.68929
PM7_Dipole_Debye	2.40444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.233
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	261.25
PM7_COSMO_Volue_cubic_ang	303.18
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.233
PM7_Energy_Gap_ev	7.594
PM7_Global_Hardness_ev	3.797
PM7_Global_Softness_ev	0.2633658151171978
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-0.94925
PM7_Electrophilicity_ev	2.5912688964972346
OPENEYE_Name	~{N}-[2-(5-methoxybenzothiophen-3-yl)ethyl]acetamide
SMILES	c1cc2c(cc1OC)c(cs2)CCNC(=O)C
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C)cs2
InChI	1/C13H15NO2S/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H15NO2S/c1-9(15)14-6-5-10-8-17-13-4-3-11(16-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:10,11,1,2,12,13,3,4,9,6,7,5,8,14,15,16,17/F:m/rA:32nCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s9;;s6;s12;s9s13;d9;s7s11;s4s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;4.5988,-3.3737,0;4.9078,-4.3247,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;3.6207,-3.1657,0;5.268,-2.6306,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;5.3834,-4.1703,0;4.4323,-4.4792,0;5.0623,-4.8003,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.2861,-3.5373,0;
Duplicates	CHEMBL109235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109235.sdf