CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101136 (1213)

Formula C₁₅H₁₆N₂O₈S

MW 384.36

InChIKey YZWURFFNXBVVEM-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

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 0.3

logP 1.5473

PSA 144.53

MR 91.5957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.26728

PM7_Total_Energy_ev -4968.3283

PM7_Electronic_Energy_ev -34608.22216

PM7_Dipole_Debye 6.24184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -1.735

PM7_COSMO_Area_square_ang 373.22

PM7_COSMO_Volue_cubic_ang 405.97

PM7_Electron_Affinity_ev 1.735

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.779

PM7_Electronigativity_ev 5.779

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 4.129184099901088

OPENEYE_Name methyl 4-[(2-ethylsulfonyloxy-1,3-dioxo-isoindolin-5-yl)amino]-4-oxo-butanoate

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

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

InChI 1/C15H16N2O8S/c1-3-26(22,23)25-17-14(20)10-5-4-9(8-11(10)15(17)21)16-12(18)6-7-13(19)24-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C15H16N2O8S/c1-3-26(22,23)25-17-14(20)10-5-4-9(8-11(10)15(17)21)16-12(18)6-7-13(19)24-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)

AuxInfo 1/1/N:11,12,15,2,1,13,14,3,6,4,5,9,10,7,8,17,16,20,21,18,19,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;;;s9;s10s13;s11;s7s8;s6s9;d7;d8;d9;d10;;;s10s12;s16;s15d22d23s25;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/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;-3.4599,-4.0107,0;5.786,-3.1015,0;-4.3238,-5.5119,0;-1.7292,-3.0082,0;-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;-4.3266,-3.5119,0;3.9199,-1.8696,0;5.6518,-.8695,0;-3.4585,-5.0107,0;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;-4.0732,-5.9445,0;-4.5744,-5.0792,0;-4.7565,-5.7625,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;5.7189,-1.9855,0;4.8529,-2.4856,0;-1.2987,-1.2576,0;

Duplicates CHEMBL101136

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101136.sdf

Formula	C₁₅H₁₆N₂O₈S
MW	384.36
InChIKey	YZWURFFNXBVVEM-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
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	0.3
logP	1.5473
PSA	144.53
MR	91.5957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.26728
PM7_Total_Energy_ev	-4968.3283
PM7_Electronic_Energy_ev	-34608.22216
PM7_Dipole_Debye	6.24184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-1.735
PM7_COSMO_Area_square_ang	373.22
PM7_COSMO_Volue_cubic_ang	405.97
PM7_Electron_Affinity_ev	1.735
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.779
PM7_Electronigativity_ev	5.779
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	4.129184099901088
OPENEYE_Name	methyl 4-[(2-ethylsulfonyloxy-1,3-dioxo-isoindolin-5-yl)amino]-4-oxo-butanoate
SMILES	c1cc(cc2c1C(=O)N(C2=O)OS(=O)(=O)CC)NC(=O)CCC(=O)OC
Canonical_SMILES	COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)CC
InChI	1/C15H16N2O8S/c1-3-26(22,23)25-17-14(20)10-5-4-9(8-11(10)15(17)21)16-12(18)6-7-13(19)24-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C15H16N2O8S/c1-3-26(22,23)25-17-14(20)10-5-4-9(8-11(10)15(17)21)16-12(18)6-7-13(19)24-2/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)
AuxInfo	1/1/N:11,12,15,2,1,13,14,3,6,4,5,9,10,7,8,17,16,20,21,18,19,22,23,24,25,26/E:(22,23)/F:m/E:m/CRV:26.6/rA:42nCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;;;;;s9;s10s13;s11;s7s8;s6s9;d7;d8;d9;d10;;;s10s12;s16;s15d22d23s25;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s17;/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;-3.4599,-4.0107,0;5.786,-3.1015,0;-4.3238,-5.5119,0;-1.7292,-3.0082,0;-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;-4.3266,-3.5119,0;3.9199,-1.8696,0;5.6518,-.8695,0;-3.4585,-5.0107,0;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;-4.0732,-5.9445,0;-4.5744,-5.0792,0;-4.7565,-5.7625,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;5.7189,-1.9855,0;4.8529,-2.4856,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL101136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101136.sdf