CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197745_p0 (2540640)

Formula C₁₇H₁₈N₂O₂S₂

MW 346.46

InChIKey KAQRASNRSBSXMM-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 5.053

PSA 108.81

MR 94.6881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.881

PM7_Total_Energy_ev -3646.90235

PM7_Electronic_Energy_ev -25496.39969

PM7_Dipole_Debye 3.90896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 362.09

PM7_COSMO_Volue_cubic_ang 397.67

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 2.67161026957638

OPENEYE_Name 4-[2-(benzothiophen-3-ylmethylamino)ethyl]benzenesulfonamide

SMILES c1ccc2c(c1)c(cs2)CNCCc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc(cc1)CCNCc1csc2c1cccc2

InChI 1/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)/f/h18H2

InChI_3D 1S/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,15,17,16,9,11,12,14,10,13,18,19,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:41nCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;s12;s15;;s16s17;;;s9s13;s14s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;3.2858,.5023,0;1.736,-.0012,0;6.2462,-2.8385,0;2.6938,-.3125,0;1.736,1.0058,0;8.2126,-3.2566,0;5.268,-2.6306,0;3.0028,-1.2636,0;4.2899,-2.4226,0;10.1689,-3.6725,0;3.3117,-2.2146,0;8.9828,-4.4427,0;9.3987,-2.4864,0;2.6938,1.3169,0;9.1907,-3.4646,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;3.7858,.5023,0;5.372,-2.1415,0;5.164,-3.1196,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;10.3234,-4.1481,0;10.5035,-3.301,0;2.9772,-2.5862,0;

Duplicates CHEMBL5197745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p0.sdf

Formula	C₁₇H₁₈N₂O₂S₂
MW	346.46
InChIKey	KAQRASNRSBSXMM-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	5.053
PSA	108.81
MR	94.6881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.881
PM7_Total_Energy_ev	-3646.90235
PM7_Electronic_Energy_ev	-25496.39969
PM7_Dipole_Debye	3.90896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	362.09
PM7_COSMO_Volue_cubic_ang	397.67
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	2.67161026957638
OPENEYE_Name	4-[2-(benzothiophen-3-ylmethylamino)ethyl]benzenesulfonamide
SMILES	c1ccc2c(c1)c(cs2)CNCCc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc(cc1)CCNCc1csc2c1cccc2
InChI	1/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)/f/h18H2
InChI_3D	1S/C17H18N2O2S2/c18-23(20,21)15-7-5-13(6-8-15)9-10-19-11-14-12-22-17-4-2-1-3-16(14)17/h1-8,12,19H,9-11H2,(H2,18,20,21)
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,15,17,16,9,11,12,14,10,13,18,19,20,21,22,23/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:23.6/rA:41nCCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s11;s12;s15;;s16s17;;;s9s13;s14s18d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;3.2858,.5023,0;1.736,-.0012,0;6.2462,-2.8385,0;2.6938,-.3125,0;1.736,1.0058,0;8.2126,-3.2566,0;5.268,-2.6306,0;3.0028,-1.2636,0;4.2899,-2.4226,0;10.1689,-3.6725,0;3.3117,-2.2146,0;8.9828,-4.4427,0;9.3987,-2.4864,0;2.6938,1.3169,0;9.1907,-3.4646,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;3.7858,.5023,0;5.372,-2.1415,0;5.164,-3.1196,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;10.3234,-4.1481,0;10.5035,-3.301,0;2.9772,-2.5862,0;
Duplicates	CHEMBL5197745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197745_p0.sdf