CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186839 (2528706)

Formula C₁₈H₁₆N₂O₆S

MW 388.39

InChIKey NRKNVLOSELMEIT-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

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 1

logP 2.6783

PSA 132.22

MR 98.2889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.27248

PM7_Total_Energy_ev -4747.34522

PM7_Electronic_Energy_ev -35963.61196

PM7_Dipole_Debye 3.95006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.088

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 363.38

PM7_COSMO_Volue_cubic_ang 430.8

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 10.088

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -6.0115

PM7_Electronigativity_ev 6.0115

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 4.432495063166932

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

SMILES c1cc(cc2c1C(=O)N(C2=O)CCc3ccc(cc3)S(=O)(=O)N)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C18H16N2O6S/c1-26-18(23)12-4-7-14-15(10-12)17(22)20(16(14)21)9-8-11-2-5-13(6-3-11)27(19,24)25/h2-7,10H,8-9H2,1H3,(H2,19,24,25)/f/h19H2

InChI_3D 1S/C18H16N2O6S/c1-26-18(23)12-4-7-14-15(10-12)17(22)20(16(14)21)9-8-11-2-5-13(6-3-11)27(19,24)25/h2-7,10H,8-9H2,1H3,(H2,19,24,25)

AuxInfo 1/1/N:16,3,4,2,5,6,1,17,18,7,11,10,12,8,9,13,14,15,20,19,21,22,23,24,25,26,27/E:(2,3)(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;;s11;s17;s13s14s18;;d13;d14;d15;;;s15s16;s12s20d24d25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s20;s20;/rC:.868,.5079,0;;6.7834,-1.3709,0;6.7832,.3641,0;7.7886,-1.3708,0;7.7884,.3642,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.2858,-.5034,0;8.2962,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;10.2962,-.5032,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;9.2963,-1.5033,0;9.2961,.4967,0;-.8639,-2.507,0;9.2962,-.5033,0;.868,1.0079,0;-.4337,.2487,0;6.5327,-1.8036,0;6.5326,.7967,0;8.0373,-1.8046,0;8.0371,.7979,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.5462,-.9362,0;10.5462,-.0702,0;

Duplicates CHEMBL5186839

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186839.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186839.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186839.sdf

Formula	C₁₈H₁₆N₂O₆S
MW	388.39
InChIKey	NRKNVLOSELMEIT-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
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	1
logP	2.6783
PSA	132.22
MR	98.2889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.27248
PM7_Total_Energy_ev	-4747.34522
PM7_Electronic_Energy_ev	-35963.61196
PM7_Dipole_Debye	3.95006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.088
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	363.38
PM7_COSMO_Volue_cubic_ang	430.8
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	10.088
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-6.0115
PM7_Electronigativity_ev	6.0115
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	4.432495063166932
OPENEYE_Name	methyl 1,3-dioxo-2-[2-(4-sulfamoylphenyl)ethyl]isoindoline-5-carboxylate
SMILES	c1cc(cc2c1C(=O)N(C2=O)CCc3ccc(cc3)S(=O)(=O)N)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C18H16N2O6S/c1-26-18(23)12-4-7-14-15(10-12)17(22)20(16(14)21)9-8-11-2-5-13(6-3-11)27(19,24)25/h2-7,10H,8-9H2,1H3,(H2,19,24,25)/f/h19H2
InChI_3D	1S/C18H16N2O6S/c1-26-18(23)12-4-7-14-15(10-12)17(22)20(16(14)21)9-8-11-2-5-13(6-3-11)27(19,24)25/h2-7,10H,8-9H2,1H3,(H2,19,24,25)
AuxInfo	1/1/N:16,3,4,2,5,6,1,17,18,7,11,10,12,8,9,13,14,15,20,19,21,22,23,24,25,26,27/E:(2,3)(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s2d7;s3d4;s5d6;s8;s9;s10;;s11;s17;s13s14s18;;d13;d14;d15;;;s15s16;s12s20d24d25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s20;s20;/rC:.868,.5079,0;;6.7834,-1.3709,0;6.7832,.3641,0;7.7886,-1.3708,0;7.7884,.3642,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;6.2858,-.5034,0;8.2962,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;5.2858,-.5035,0;4.2858,-.5035,0;3.2858,-.5036,0;10.2962,-.5032,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;9.2963,-1.5033,0;9.2961,.4967,0;-.8639,-2.507,0;9.2962,-.5033,0;.868,1.0079,0;-.4337,.2487,0;6.5327,-1.8036,0;6.5326,.7967,0;8.0373,-1.8046,0;8.0371,.7979,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-1.0035,0;4.2858,-.0035,0;10.5462,-.9362,0;10.5462,-.0702,0;
Duplicates	CHEMBL5186839
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186839.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186839.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186839.sdf