CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100236 (257)

Formula C₁₈H₁₆N₂O₆S

MW 388.39

InChIKey NGUXZXQFEBPTKH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.8368

PSA 118.23

MR 100.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.54669

PM7_Total_Energy_ev -4745.73132

PM7_Electronic_Energy_ev -34100.64941

PM7_Dipole_Debye 6.83596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.774

PM7_LUMO_Energy_ev -1.712

PM7_COSMO_Area_square_ang 382.1

PM7_COSMO_Volue_cubic_ang 423.19

PM7_Electron_Affinity_ev 1.712

PM7_Ionization_Energy_ev 9.774

PM7_Energy_Gap_ev 8.062

PM7_Global_Hardness_ev 4.031

PM7_Global_Softness_ev 0.24807740014884644

PM7_Chemical_Potential_ev -5.743

PM7_Electronigativity_ev 5.743

PM7_Back_Donation_Energy_ev -1.00775

PM7_Electrophilicity_ev 4.09105048375093

OPENEYE_Name [1,3-dioxo-5-(3-phenylpropanoylamino)isoindolin-2-yl] methanesulfonate

SMILES c1ccc(cc1)CCC(=O)Nc2ccc3c(c2)C(=O)N(C3=O)OS(=O)(=O)C

Canonical_SMILES O=C(Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)C)CCc1ccccc1

InChI 1/C18H16N2O6S/c1-27(24,25)26-20-17(22)14-9-8-13(11-15(14)18(20)23)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,21)/f/h19H

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

AuxInfo 1/1/N:16,1,2,3,5,6,17,7,4,18,8,11,12,9,10,15,13,14,20,19,23,21,22,24,25,26,27/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;;s11;s15s17;s13s14;s12s15;d13;d14;d15;;;s19;s16d24d25s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s20;/rC:-5.1995,-5.0183,0;-5.2038,-4.0183,0;-4.3342,-5.5196,0;.868,.5079,0;-4.334,-3.5145,0;-3.4644,-5.0158,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.4599,-4.0107,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;5.2857,1.2286,0;-2.5946,-3.5094,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;.0028,-3.0058,0;5.6518,-.1374,0;3.9197,.8625,0;4.2858,-.5035,0;4.7857,.3625,0;-5.6322,-5.2689,0;-5.6376,-3.7695,0;-4.3343,-6.0196,0;.868,1.0079,0;-4.3362,-3.0145,0;-3.0318,-5.2665,0;-.4337,.2487,0;.8677,-2.0037,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-1.2987,-1.2576,0;

Duplicates CHEMBL100236

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.sdf

Formula	C₁₈H₁₆N₂O₆S
MW	388.39
InChIKey	NGUXZXQFEBPTKH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.8368
PSA	118.23
MR	100.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.54669
PM7_Total_Energy_ev	-4745.73132
PM7_Electronic_Energy_ev	-34100.64941
PM7_Dipole_Debye	6.83596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.774
PM7_LUMO_Energy_ev	-1.712
PM7_COSMO_Area_square_ang	382.1
PM7_COSMO_Volue_cubic_ang	423.19
PM7_Electron_Affinity_ev	1.712
PM7_Ionization_Energy_ev	9.774
PM7_Energy_Gap_ev	8.062
PM7_Global_Hardness_ev	4.031
PM7_Global_Softness_ev	0.24807740014884644
PM7_Chemical_Potential_ev	-5.743
PM7_Electronigativity_ev	5.743
PM7_Back_Donation_Energy_ev	-1.00775
PM7_Electrophilicity_ev	4.09105048375093
OPENEYE_Name	[1,3-dioxo-5-(3-phenylpropanoylamino)isoindolin-2-yl] methanesulfonate
SMILES	c1ccc(cc1)CCC(=O)Nc2ccc3c(c2)C(=O)N(C3=O)OS(=O)(=O)C
Canonical_SMILES	O=C(Nc1ccc2c(c1)C(=O)N(C2=O)OS(=O)(=O)C)CCc1ccccc1
InChI	1/C18H16N2O6S/c1-27(24,25)26-20-17(22)14-9-8-13(11-15(14)18(20)23)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H16N2O6S/c1-27(24,25)26-20-17(22)14-9-8-13(11-15(14)18(20)23)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,19,21)
AuxInfo	1/1/N:16,1,2,3,5,6,17,7,4,18,8,11,12,9,10,15,13,14,20,19,23,21,22,24,25,26,27/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;;;s11;s15s17;s13s14;s12s15;d13;d14;d15;;;s19;s16d24d25s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s20;/rC:-5.1995,-5.0183,0;-5.2038,-4.0183,0;-4.3342,-5.5196,0;.868,.5079,0;-4.334,-3.5145,0;-3.4644,-5.0158,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.4599,-4.0107,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-.8639,-2.507,0;5.2857,1.2286,0;-2.5946,-3.5094,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-.8653,-1.507,0;3.0029,1.262,0;3.0028,-2.2695,0;.0028,-3.0058,0;5.6518,-.1374,0;3.9197,.8625,0;4.2858,-.5035,0;4.7857,.3625,0;-5.6322,-5.2689,0;-5.6376,-3.7695,0;-4.3343,-6.0196,0;.868,1.0079,0;-4.3362,-3.0145,0;-3.0318,-5.2665,0;-.4337,.2487,0;.8677,-2.0037,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-2.8452,-3.0768,0;-2.344,-3.9421,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL100236
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100236.sdf