CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196125 (2538878)

Formula C₁₈H₁₆N₂O₄S₂

MW 388.46

InChIKey WUBQFCPSYHUDAF-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 4.218

PSA 128.96

MR 101.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.37663

PM7_Total_Energy_ev -4333.99731

PM7_Electronic_Energy_ev -32683.73515

PM7_Dipole_Debye 8.21843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 372.55

PM7_COSMO_Volue_cubic_ang 430.36

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -5.2175

PM7_Electronigativity_ev 5.2175

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 3.573888177760273

OPENEYE_Name ~{N}-[2-(3-methylsulfonylanilino)-2-oxo-ethyl]benzothiophene-3-carboxamide

SMILES c1ccc2c(c1)c(cs2)C(=O)NCC(=O)Nc3cccc(c3)S(=O)(=O)C

Canonical_SMILES O=C(Nc1cccc(c1)S(=O)(=O)C)CNC(=O)c1csc2c1cccc2

InChI 1/C18H16N2O4S2/c1-26(23,24)13-6-4-5-12(9-13)20-17(21)10-19-18(22)15-11-25-16-8-3-2-7-14(15)16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)/f/h19-20H

InChI_3D 1S/C18H16N2O4S2/c1-26(23,24)13-6-4-5-12(9-13)20-17(21)10-19-18(22)15-11-25-16-8-3-2-7-14(15)16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)

AuxInfo 1/1/N:17,1,2,3,5,7,4,6,8,18,9,12,14,10,11,13,16,15,20,19,22,21,23,24,25,26/E:(23,24)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;d9s10;s5d8;d6s10;d7s8;s11;;;s16;s12s16;s15s18;d15;d16;;;s9s13;s14s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s20;/rC:;0,1.0058,0;7.1769,-5.6918,0;.868,-.4978,0;6.8638,-4.7421,0;.868,1.5138,0;6.5054,-6.4398,0;5.2144,-5.2807,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.886,-4.5327,0;1.736,1.0058,0;5.5207,-6.238,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.1845,-7.7262,0;4.2899,-2.4226,0;5.577,-3.5816,0;3.9809,-1.4715,0;2.3336,-2.0067,0;3.9297,-4.1168,0;5.5967,-7.6502,0;4.1085,-6.314,0;2.6938,1.3169,0;4.8526,-6.9821,0;-.4327,-.2506,0;-.4337,1.2545,0;7.6663,-5.7944,0;.8677,-.9978,0;7.1979,-4.3701,0;.868,2.0138,0;6.662,-6.9146,0;4.7255,-5.1759,0;3.7858,.5023,0;4.5566,-8.0602,0;3.8125,-7.3921,0;3.8505,-8.0982,0;3.8143,-2.5771,0;4.7654,-2.2681,0;5.9116,-3.2101,0;4.3155,-1.1,0;

Duplicates CHEMBL5196125

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196125.sdf

Formula	C₁₈H₁₆N₂O₄S₂
MW	388.46
InChIKey	WUBQFCPSYHUDAF-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	4.218
PSA	128.96
MR	101.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.37663
PM7_Total_Energy_ev	-4333.99731
PM7_Electronic_Energy_ev	-32683.73515
PM7_Dipole_Debye	8.21843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	372.55
PM7_COSMO_Volue_cubic_ang	430.36
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-5.2175
PM7_Electronigativity_ev	5.2175
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	3.573888177760273
OPENEYE_Name	~{N}-[2-(3-methylsulfonylanilino)-2-oxo-ethyl]benzothiophene-3-carboxamide
SMILES	c1ccc2c(c1)c(cs2)C(=O)NCC(=O)Nc3cccc(c3)S(=O)(=O)C
Canonical_SMILES	O=C(Nc1cccc(c1)S(=O)(=O)C)CNC(=O)c1csc2c1cccc2
InChI	1/C18H16N2O4S2/c1-26(23,24)13-6-4-5-12(9-13)20-17(21)10-19-18(22)15-11-25-16-8-3-2-7-14(15)16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)/f/h19-20H
InChI_3D	1S/C18H16N2O4S2/c1-26(23,24)13-6-4-5-12(9-13)20-17(21)10-19-18(22)15-11-25-16-8-3-2-7-14(15)16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)
AuxInfo	1/1/N:17,1,2,3,5,7,4,6,8,18,9,12,14,10,11,13,16,15,20,19,22,21,23,24,25,26/E:(23,24)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d4;d9s10;s5d8;d6s10;d7s8;s11;;;s16;s12s16;s15s18;d15;d16;;;s9s13;s14s17d23d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s20;/rC:;0,1.0058,0;7.1769,-5.6918,0;.868,-.4978,0;6.8638,-4.7421,0;.868,1.5138,0;6.5054,-6.4398,0;5.2144,-5.2807,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.886,-4.5327,0;1.736,1.0058,0;5.5207,-6.238,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.1845,-7.7262,0;4.2899,-2.4226,0;5.577,-3.5816,0;3.9809,-1.4715,0;2.3336,-2.0067,0;3.9297,-4.1168,0;5.5967,-7.6502,0;4.1085,-6.314,0;2.6938,1.3169,0;4.8526,-6.9821,0;-.4327,-.2506,0;-.4337,1.2545,0;7.6663,-5.7944,0;.8677,-.9978,0;7.1979,-4.3701,0;.868,2.0138,0;6.662,-6.9146,0;4.7255,-5.1759,0;3.7858,.5023,0;4.5566,-8.0602,0;3.8125,-7.3921,0;3.8505,-8.0982,0;3.8143,-2.5771,0;4.7654,-2.2681,0;5.9116,-3.2101,0;4.3155,-1.1,0;
Duplicates	CHEMBL5196125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196125.sdf