CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103618 (3728)

Formula C₁₆H₁₈N₂O₈S

MW 398.39

InChIKey WGGORIKZTULMST-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.9374

PSA 144.53

MR 96.4027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.5466

PM7_Total_Energy_ev -5118.25972

PM7_Electronic_Energy_ev -36307.83483

PM7_Dipole_Debye 7.73464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -1.701

PM7_COSMO_Area_square_ang 393.62

PM7_COSMO_Volue_cubic_ang 429.48

PM7_Electron_Affinity_ev 1.701

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -5.7425

PM7_Electronigativity_ev 5.7425

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 4.079711276753681

OPENEYE_Name methyl 5-[(2-ethylsulfonyloxy-1,3-dioxo-isoindolin-5-yl)amino]-5-oxo-pentanoate

SMILES c1cc(cc2c1C(=O)N(C2=O)OS(=O)(=O)CC)NC(=O)CCCC(=O)OC

Canonical_SMILES COC(=O)CCCC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)CC

InChI 1/C16H18N2O8S/c1-3-27(23,24)26-18-15(21)11-8-7-10(9-12(11)16(18)22)17-13(19)5-4-6-14(20)25-2/h7-9H,3-6H2,1-2H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H18N2O8S/c1-3-27(23,24)26-18-15(21)11-8-7-10(9-12(11)16(18)22)17-13(19)5-4-6-14(20)25-2/h7-9H,3-6H2,1-2H3,(H,17,19)

AuxInfo 1/1/N:11,12,16,15,13,14,2,1,3,6,4,5,9,10,7,8,18,17,21,22,19,20,23,24,25,26,27/E:(23,24)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;;;s9;s10;s13s14;s11;s7s8;s6s9;d7;d8;d9;d10;;;s10s12;s17;s16d23d24s26;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-4.3252,-4.5119,0;5.786,-3.1015,0;-5.1891,-6.0131,0;-1.7292,-3.0082,0;-3.4599,-4.0107,0;-2.5946,-3.5094,0;5.2859,-2.2355,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;.0028,-3.0058,0;-5.1919,-4.0131,0;3.9199,-1.8696,0;5.6518,-.8695,0;-4.3238,-5.5119,0;4.2858,-.5035,0;4.7859,-1.3695,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.353,-3.3516,0;6.2189,-2.8515,0;6.036,-3.5345,0;-4.9385,-6.4457,0;-5.4397,-5.5804,0;-5.6218,-6.2637,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-3.7105,-3.578,0;-3.2093,-4.4433,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;5.7189,-1.9855,0;4.8529,-2.4856,0;-1.2987,-1.2576,0;

Duplicates CHEMBL103618

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103618.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103618.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103618.sdf

Formula	C₁₆H₁₈N₂O₈S
MW	398.39
InChIKey	WGGORIKZTULMST-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.9374
PSA	144.53
MR	96.4027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.5466
PM7_Total_Energy_ev	-5118.25972
PM7_Electronic_Energy_ev	-36307.83483
PM7_Dipole_Debye	7.73464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-1.701
PM7_COSMO_Area_square_ang	393.62
PM7_COSMO_Volue_cubic_ang	429.48
PM7_Electron_Affinity_ev	1.701
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-5.7425
PM7_Electronigativity_ev	5.7425
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	4.079711276753681
OPENEYE_Name	methyl 5-[(2-ethylsulfonyloxy-1,3-dioxo-isoindolin-5-yl)amino]-5-oxo-pentanoate
SMILES	c1cc(cc2c1C(=O)N(C2=O)OS(=O)(=O)CC)NC(=O)CCCC(=O)OC
Canonical_SMILES	COC(=O)CCCC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)CC
InChI	1/C16H18N2O8S/c1-3-27(23,24)26-18-15(21)11-8-7-10(9-12(11)16(18)22)17-13(19)5-4-6-14(20)25-2/h7-9H,3-6H2,1-2H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H18N2O8S/c1-3-27(23,24)26-18-15(21)11-8-7-10(9-12(11)16(18)22)17-13(19)5-4-6-14(20)25-2/h7-9H,3-6H2,1-2H3,(H,17,19)
AuxInfo	1/1/N:11,12,16,15,13,14,2,1,3,6,4,5,9,10,7,8,18,17,21,22,19,20,23,24,25,26,27/E:(23,24)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;;;s9;s10;s13s14;s11;s7s8;s6s9;d7;d8;d9;d10;;;s10s12;s17;s16d23d24s26;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;-4.3252,-4.5119,0;5.786,-3.1015,0;-5.1891,-6.0131,0;-1.7292,-3.0082,0;-3.4599,-4.0107,0;-2.5946,-3.5094,0;5.2859,-2.2355,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;.0028,-3.0058,0;-5.1919,-4.0131,0;3.9199,-1.8696,0;5.6518,-.8695,0;-4.3238,-5.5119,0;4.2858,-.5035,0;4.7859,-1.3695,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.353,-3.3516,0;6.2189,-2.8515,0;6.036,-3.5345,0;-4.9385,-6.4457,0;-5.4397,-5.5804,0;-5.6218,-6.2637,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-3.7105,-3.578,0;-3.2093,-4.4433,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;5.7189,-1.9855,0;4.8529,-2.4856,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL103618
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103618.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103618.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103618.sdf