CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103246 (3345)

Formula C₁₈H₁₄N₂O₆S

MW 386.38

InChIKey LJZQPTYKNLBVOP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

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 2.58

logP 2.9174

PSA 118.23

MR 100.695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.97569

PM7_Total_Energy_ev -4717.97243

PM7_Electronic_Energy_ev -33269.43041

PM7_Dipole_Debye 8.14019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -1.686

PM7_COSMO_Area_square_ang 378.06

PM7_COSMO_Volue_cubic_ang 415.45

PM7_Electron_Affinity_ev 1.686

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -5.677

PM7_Electronigativity_ev 5.677

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 4.0376257830117765

OPENEYE_Name [1,3-dioxo-5-[[(~{E})-3-phenylprop-2-enoyl]amino]isoindolin-2-yl] methanesulfonate

SMILES c1ccc(cc1)C=CC(=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)/C=C/c1ccccc1

InChI 1/C18H14N2O6S/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/h2-11H,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H14N2O6S/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/h2-11H,1H3,(H,19,21)/b10-7+

AuxInfo 1/1/N:18,1,2,3,5,6,15,7,4,16,8,11,12,9,10,17,13,14,20,19,23,21,22,24,25,26,27/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;s11;w15;s16;;s13s14;s12s17;d13;d14;d17;;;s19;s18d24d25s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s20;/rC:-4.3328,-5.5171,0;-4.3371,-4.5171,0;-3.4675,-6.0184,0;.868,.5079,0;-3.4673,-4.0132,0;-2.5977,-5.5146,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-2.5932,-4.5094,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7278,-4.0082,0;-1.7292,-3.0082,0;-.8639,-2.507,0;5.2857,1.2286,0;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;-4.7655,-5.7677,0;-4.7708,-4.2683,0;-3.4675,-6.5184,0;.868,1.0079,0;-3.4695,-3.5132,0;-2.1651,-5.7652,0;-.4337,.2487,0;.8677,-2.0037,0;-1.2945,-4.2576,0;-2.1626,-2.7588,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-1.2987,-1.2576,0;

Duplicates CHEMBL103246

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103246.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103246.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103246.sdf

Formula	C₁₈H₁₄N₂O₆S
MW	386.38
InChIKey	LJZQPTYKNLBVOP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
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	2.58
logP	2.9174
PSA	118.23
MR	100.695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.97569
PM7_Total_Energy_ev	-4717.97243
PM7_Electronic_Energy_ev	-33269.43041
PM7_Dipole_Debye	8.14019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-1.686
PM7_COSMO_Area_square_ang	378.06
PM7_COSMO_Volue_cubic_ang	415.45
PM7_Electron_Affinity_ev	1.686
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-5.677
PM7_Electronigativity_ev	5.677
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	4.0376257830117765
OPENEYE_Name	[1,3-dioxo-5-[[(~{E})-3-phenylprop-2-enoyl]amino]isoindolin-2-yl] methanesulfonate
SMILES	c1ccc(cc1)C=CC(=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)/C=C/c1ccccc1
InChI	1/C18H14N2O6S/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/h2-11H,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H14N2O6S/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/h2-11H,1H3,(H,19,21)/b10-7+
AuxInfo	1/1/N:18,1,2,3,5,6,15,7,4,16,8,11,12,9,10,17,13,14,20,19,23,21,22,24,25,26,27/E:(3,4)(5,6)(24,25)/F:m/E:m/CRV:27.6/rA:41nCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;s10;s11;w15;s16;;s13s14;s12s17;d13;d14;d17;;;s19;s18d24d25s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s20;/rC:-4.3328,-5.5171,0;-4.3371,-4.5171,0;-3.4675,-6.0184,0;.868,.5079,0;-3.4673,-4.0132,0;-2.5977,-5.5146,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-2.5932,-4.5094,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-1.7278,-4.0082,0;-1.7292,-3.0082,0;-.8639,-2.507,0;5.2857,1.2286,0;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;-4.7655,-5.7677,0;-4.7708,-4.2683,0;-3.4675,-6.5184,0;.868,1.0079,0;-3.4695,-3.5132,0;-2.1651,-5.7652,0;-.4337,.2487,0;.8677,-2.0037,0;-1.2945,-4.2576,0;-2.1626,-2.7588,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL103246
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103246.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103246.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103246.sdf