CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186094 (2527924)

Formula C₁₆H₁₂N₂O₆S

MW 360.34

InChIKey OWABLTCENMSAGE-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 2.7673

PSA 132.22

MR 89.2329

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.69464

PM7_Total_Energy_ev -4447.2849

PM7_Electronic_Energy_ev -30257.44706

PM7_Dipole_Debye 4.59086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev -2.1

PM7_COSMO_Area_square_ang 340.93

PM7_COSMO_Volue_cubic_ang 372.15

PM7_Electron_Affinity_ev 2.1

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 7.808

PM7_Global_Hardness_ev 3.904

PM7_Global_Softness_ev 0.25614754098360654

PM7_Chemical_Potential_ev -6.004

PM7_Electronigativity_ev 6.004

PM7_Back_Donation_Energy_ev -0.976

PM7_Electrophilicity_ev 4.616805327868852

OPENEYE_Name methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindoline-5-carboxylate

SMILES c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)S(=O)(=O)N)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)S(=O)(=O)N

InChI 1/C16H12N2O6S/c1-24-16(21)9-2-7-12-13(8-9)15(20)18(14(12)19)10-3-5-11(6-4-10)25(17,22)23/h2-8H,1H3,(H2,17,22,23)/f/h17H2

InChI_3D 1S/C16H12N2O6S/c1-24-16(21)9-2-7-12-13(8-9)15(20)18(14(12)19)10-3-5-11(6-4-10)25(17,22)23/h2-8H,1H3,(H2,17,22,23)

AuxInfo 1/1/N:16,2,3,4,5,6,1,7,10,11,12,8,9,13,14,15,18,17,19,20,21,22,23,24,25/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;;s11s13s14;;d13;d14;d15;;;s15s16;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s18;/rC:.868,.5079,0;;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;4.2858,-.5035,0;6.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;8.2962,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;7.2961,.4966,0;7.2963,-1.5034,0;-.8639,-2.507,0;7.2962,-.5034,0;.868,1.0079,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;8.5462,-.0703,0;8.5462,-.9363,0;

Duplicates CHEMBL5186094

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186094.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186094.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186094.sdf

Formula	C₁₆H₁₂N₂O₆S
MW	360.34
InChIKey	OWABLTCENMSAGE-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	2.7673
PSA	132.22
MR	89.2329
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.69464
PM7_Total_Energy_ev	-4447.2849
PM7_Electronic_Energy_ev	-30257.44706
PM7_Dipole_Debye	4.59086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	-2.1
PM7_COSMO_Area_square_ang	340.93
PM7_COSMO_Volue_cubic_ang	372.15
PM7_Electron_Affinity_ev	2.1
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	7.808
PM7_Global_Hardness_ev	3.904
PM7_Global_Softness_ev	0.25614754098360654
PM7_Chemical_Potential_ev	-6.004
PM7_Electronigativity_ev	6.004
PM7_Back_Donation_Energy_ev	-0.976
PM7_Electrophilicity_ev	4.616805327868852
OPENEYE_Name	methyl 1,3-dioxo-2-(4-sulfamoylphenyl)isoindoline-5-carboxylate
SMILES	c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)S(=O)(=O)N)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C16H12N2O6S/c1-24-16(21)9-2-7-12-13(8-9)15(20)18(14(12)19)10-3-5-11(6-4-10)25(17,22)23/h2-8H,1H3,(H2,17,22,23)/f/h17H2
InChI_3D	1S/C16H12N2O6S/c1-24-16(21)9-2-7-12-13(8-9)15(20)18(14(12)19)10-3-5-11(6-4-10)25(17,22)23/h2-8H,1H3,(H2,17,22,23)
AuxInfo	1/1/N:16,2,3,4,5,6,1,7,10,11,12,8,9,13,14,15,18,17,19,20,21,22,23,24,25/E:(3,4)(5,6)(22,23)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;;s11s13s14;;d13;d14;d15;;;s15s16;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s18;s18;/rC:.868,.5079,0;;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;4.2858,-.5035,0;6.2962,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;8.2962,-.5033,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;7.2961,.4966,0;7.2963,-1.5034,0;-.8639,-2.507,0;7.2962,-.5034,0;.868,1.0079,0;-.4337,.2487,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;8.5462,-.0703,0;8.5462,-.9363,0;
Duplicates	CHEMBL5186094
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186094.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186094.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186094.sdf