CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109361 (10047)

Formula C₁₆H₁₉NO₂S

MW 289.39

InChIKey SGXJFXCOIAMXQG-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

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 3.19

logP 3.7596

PSA 66.57

MR 83.0127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.85267

PM7_Total_Energy_ev -3174.63107

PM7_Electronic_Energy_ev -23734.67291

PM7_Dipole_Debye 4.17976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 294.13

PM7_COSMO_Volue_cubic_ang 362.63

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.409

PM7_Electronigativity_ev 4.409

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 2.5781539787798406

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

SMILES c1cc2c(cc1OC)c(cs2)CCNC(=O)C3CCC3

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)C1CCC1)cs2

InChI 1/C16H19NO2S/c1-19-13-5-6-15-14(9-13)12(10-20-15)7-8-17-16(18)11-3-2-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H19NO2S/c1-19-13-5-6-15-14(9-13)12(10-20-15)7-8-17-16(18)11-3-2-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18)

AuxInfo 1/1/N:14,10,11,12,1,2,15,16,3,4,13,6,7,5,8,9,17,18,19,20/E:(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;;s10;s10;s9s11s12;;s6;s15;s9s16;d9;s7s14;s4s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;/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;6.1679,-4.9668,0;5.8589,-4.0158,0;5.2168,-5.2758,0;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;6.3223,-5.4424,0;6.6434,-4.8124,0;6.3344,-3.8613,0;5.7044,-3.5402,0;4.7413,-5.4303,0;5.3713,-5.7514,0;4.4323,-4.4792,0;-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 CHEMBL109361

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109361.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109361.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109361.sdf

Formula	C₁₆H₁₉NO₂S
MW	289.39
InChIKey	SGXJFXCOIAMXQG-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
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	3.19
logP	3.7596
PSA	66.57
MR	83.0127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.85267
PM7_Total_Energy_ev	-3174.63107
PM7_Electronic_Energy_ev	-23734.67291
PM7_Dipole_Debye	4.17976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	294.13
PM7_COSMO_Volue_cubic_ang	362.63
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.409
PM7_Electronigativity_ev	4.409
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	2.5781539787798406
OPENEYE_Name	~{N}-[2-(5-methoxybenzothiophen-3-yl)ethyl]cyclobutanecarboxamide
SMILES	c1cc2c(cc1OC)c(cs2)CCNC(=O)C3CCC3
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)C1CCC1)cs2
InChI	1/C16H19NO2S/c1-19-13-5-6-15-14(9-13)12(10-20-15)7-8-17-16(18)11-3-2-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H19NO2S/c1-19-13-5-6-15-14(9-13)12(10-20-15)7-8-17-16(18)11-3-2-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,18)
AuxInfo	1/1/N:14,10,11,12,1,2,15,16,3,4,13,6,7,5,8,9,17,18,19,20/E:(3,4)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;;s10;s10;s9s11s12;;s6;s15;s9s16;d9;s7s14;s4s8;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;/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;6.1679,-4.9668,0;5.8589,-4.0158,0;5.2168,-5.2758,0;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;6.3223,-5.4424,0;6.6434,-4.8124,0;6.3344,-3.8613,0;5.7044,-3.5402,0;4.7413,-5.4303,0;5.3713,-5.7514,0;4.4323,-4.4792,0;-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	CHEMBL109361
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109361.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109361.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109361.sdf