CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192003_p7 (2534357)

Formula C₁₆H₂₁N₂O₂S₂

MW 337.47

InChIKey JUBMILSSQMNPKL-QTYMBFFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.1431

PSA 110.45

MR 92.2838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.3462

PM7_Total_Energy_ev -3558.50657

PM7_Electronic_Energy_ev -24651.16121

PM7_Dipole_Debye 10.33494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.125

PM7_LUMO_Energy_ev -4.2

PM7_COSMO_Area_square_ang 370.05

PM7_COSMO_Volue_cubic_ang 402.35

PM7_Electron_Affinity_ev 4.2

PM7_Ionization_Energy_ev 11.125

PM7_Energy_Gap_ev 6.925

PM7_Global_Hardness_ev 3.4625

PM7_Global_Softness_ev 0.2888086642599278

PM7_Chemical_Potential_ev -7.6625

PM7_Electronigativity_ev 7.6625

PM7_Back_Donation_Energy_ev -0.865625

PM7_Electrophilicity_ev 8.478542418772562

OPENEYE_Name (4-methylsulfanylphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]ammonium

SMILES c1cc(ccc1C[NH2+]CCc2ccc(cc2)S(=O)(=O)N)SC

Canonical_SMILES CSc1ccc(cc1)C[NH2+]CCc1ccc(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)/p+1/fC16H21N2O2S2/h18H,17H2/q+1

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)/p+1

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:43nCCCCCCCCCCCCCCCCNN+OOSSHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;0,-5,0;;0,2.0104,0;0,-7.0104,0;-.866,3.5104,0;0,-4,0;0,-1,0;0,-3,0;0,-9.0104,0;0,-2,0;1,-8.0104,0;-1,-8.0104,0;0,3.0104,0;0,-8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-4,0;.5,-4,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.433,-9.2604,0;-.433,-9.2604,0;.5,-2,0;-.5,-2,0;

Duplicates CHEMBL5192003_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p7.sdf

Formula	C₁₆H₂₁N₂O₂S₂
MW	337.47
InChIKey	JUBMILSSQMNPKL-QTYMBFFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.1431
PSA	110.45
MR	92.2838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.3462
PM7_Total_Energy_ev	-3558.50657
PM7_Electronic_Energy_ev	-24651.16121
PM7_Dipole_Debye	10.33494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.125
PM7_LUMO_Energy_ev	-4.2
PM7_COSMO_Area_square_ang	370.05
PM7_COSMO_Volue_cubic_ang	402.35
PM7_Electron_Affinity_ev	4.2
PM7_Ionization_Energy_ev	11.125
PM7_Energy_Gap_ev	6.925
PM7_Global_Hardness_ev	3.4625
PM7_Global_Softness_ev	0.2888086642599278
PM7_Chemical_Potential_ev	-7.6625
PM7_Electronigativity_ev	7.6625
PM7_Back_Donation_Energy_ev	-0.865625
PM7_Electrophilicity_ev	8.478542418772562
OPENEYE_Name	(4-methylsulfanylphenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILES	c1cc(ccc1C[NH2+]CCc2ccc(cc2)S(=O)(=O)N)SC
Canonical_SMILES	CSc1ccc(cc1)C[NH2+]CCc1ccc(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)/p+1/fC16H21N2O2S2/h18H,17H2/q+1
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)/p+1
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:43nCCCCCCCCCCCCCCCCNN+OOSSHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;0,-5,0;;0,2.0104,0;0,-7.0104,0;-.866,3.5104,0;0,-4,0;0,-1,0;0,-3,0;0,-9.0104,0;0,-2,0;1,-8.0104,0;-1,-8.0104,0;0,3.0104,0;0,-8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.5,-4,0;.5,-4,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;.433,-9.2604,0;-.433,-9.2604,0;.5,-2,0;-.5,-2,0;
Duplicates	CHEMBL5192003_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192003_p7.sdf