CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192003_p0 (2534356)

Formula C₁₆H₂₀N₂O₂S₂

MW 336.47

InChIKey JUBMILSSQMNPKL-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 7

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 2.69

logP 4.5602

PSA 105.87

MR 91.0261

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.61298

PM7_Total_Energy_ev -3551.42989

PM7_Electronic_Energy_ev -24284.8861

PM7_Dipole_Debye 2.55517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 367.54

PM7_COSMO_Volue_cubic_ang 398.68

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.5285

PM7_Electronigativity_ev 4.5285

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.572094851373385

OPENEYE_Name 4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide

SMILES c1cc(ccc1CNCCc2ccc(cc2)S(=O)(=O)N)SC

Canonical_SMILES CSc1ccc(cc1)CNCCc1ccc(cc1)S(=O)(=O)N

InChI 1/C16H20N2O2S2/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)/f/h17H2

InChI_3D 1S/C16H20N2O2S2/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,14,16,15,9,10,11,12,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(19,20)/F:m/E:m/CRV:22.6/rA:42nCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s9;s10;s14;;s15s16;;;s11s13;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4627,-2.9975,0;-2.5952,-4.5,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3332,-3.5001,0;-3.4657,-5.0026,0;-2.5981,-3.5,0;;0,2.0104,0;-4.3391,-4.5052,0;-.866,3.5104,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;-6.0712,-5.5052,0;0,-2,0;-5.7052,-4.1392,0;-4.7052,-5.8712,0;0,3.0104,0;-5.2052,-5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4619,-2.4975,0;-2.1618,-4.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7655,-3.2488,0;-3.4642,-5.5026,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-.5,-1,0;.5,-1,0;-.616,-2.933,0;-1.116,-2.067,0;-6.5042,-5.2552,0;-6.0712,-6.0052,0;.433,-2.25,0;

Duplicates CHEMBL5192003_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p0.sdf

Formula	C₁₆H₂₀N₂O₂S₂
MW	336.47
InChIKey	JUBMILSSQMNPKL-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	7
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	2.69
logP	4.5602
PSA	105.87
MR	91.0261
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.61298
PM7_Total_Energy_ev	-3551.42989
PM7_Electronic_Energy_ev	-24284.8861
PM7_Dipole_Debye	2.55517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	367.54
PM7_COSMO_Volue_cubic_ang	398.68
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.5285
PM7_Electronigativity_ev	4.5285
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.572094851373385
OPENEYE_Name	4-[2-[(4-methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
SMILES	c1cc(ccc1CNCCc2ccc(cc2)S(=O)(=O)N)SC
Canonical_SMILES	CSc1ccc(cc1)CNCCc1ccc(cc1)S(=O)(=O)N
InChI	1/C16H20N2O2S2/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)/f/h17H2
InChI_3D	1S/C16H20N2O2S2/c1-21-15-6-2-14(3-7-15)12-18-11-10-13-4-8-16(9-5-13)22(17,19)20/h2-9,18H,10-12H2,1H3,(H2,17,19,20)
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,14,16,15,9,10,11,12,17,18,19,20,21,22/E:(2,3)(4,5)(6,7)(8,9)(19,20)/F:m/E:m/CRV:22.6/rA:42nCCCCCCCCCCCCCCCCNNOOSSHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;s9;s10;s14;;s15s16;;;s11s13;s12s17d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4627,-2.9975,0;-2.5952,-4.5,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3332,-3.5001,0;-3.4657,-5.0026,0;-2.5981,-3.5,0;;0,2.0104,0;-4.3391,-4.5052,0;-.866,3.5104,0;-1.7321,-3,0;0,-1,0;-.866,-2.5,0;-6.0712,-5.5052,0;0,-2,0;-5.7052,-4.1392,0;-4.7052,-5.8712,0;0,3.0104,0;-5.2052,-5.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4619,-2.4975,0;-2.1618,-4.7494,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7655,-3.2488,0;-3.4642,-5.5026,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-1.4821,-3.433,0;-1.9821,-2.567,0;-.5,-1,0;.5,-1,0;-.616,-2.933,0;-1.116,-2.067,0;-6.5042,-5.2552,0;-6.0712,-6.0052,0;.433,-2.25,0;
Duplicates	CHEMBL5192003_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p0.sdf