CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101642 (1752)

Formula C₂₀H₁₄N₂O₆S

MW 410.4

InChIKey RUHMTDASAZNFIK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

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 2.89

logP 3.671

PSA 118.23

MR 108.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.98377

PM7_Total_Energy_ev -4963.78256

PM7_Electronic_Energy_ev -37306.88187

PM7_Dipole_Debye 7.68746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.282

PM7_LUMO_Energy_ev -1.702

PM7_COSMO_Area_square_ang 385.93

PM7_COSMO_Volue_cubic_ang 435.36

PM7_Electron_Affinity_ev 1.702

PM7_Ionization_Energy_ev 9.282

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.979164116094987

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

SMILES c1ccc2c(c1)cccc2C(=O)Nc3ccc4c(c3)C(=O)N(C4=O)OS(=O)(=O)C

Canonical_SMILES O=C1c2cc(ccc2C(=O)N1OS(=O)(=O)C)NC(=O)c1cccc2c1cccc2

InChI 1/C20H14N2O6S/c1-29(26,27)28-22-19(24)16-10-9-13(11-17(16)20(22)25)21-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H14N2O6S/c1-29(26,27)28-22-19(24)16-10-9-13(11-17(16)20(22)25)21-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,23)

AuxInfo 1/1/N:20,1,2,3,4,6,5,8,9,7,10,11,16,12,15,13,14,19,17,18,22,21,25,23,24,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s10d13;d8s12;s9d10;s13;s14;s15;;s17s18;s16s19;d17;d18;d19;;;s21;s20d26d27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;/rC:-1.7262,-6.0171,0;-.8573,-5.5107,0;-3.4739,-3.0139,0;-2.5933,-5.5179,0;-.8555,-4.5052,0;-3.4683,-4.0187,0;.868,.5079,0;-2.6043,-2.5086,0;;.868,-1.5037,0;-2.6008,-4.5163,0;-1.7313,-4.0111,0;1.736,0,0;1.736,-1.0071,0;-1.7292,-3.0082,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-.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;-1.7248,-6.5171,0;-.424,-5.7602,0;-3.908,-2.7657,0;-3.0252,-5.7698,0;-.4235,-4.2534,0;-3.9002,-4.2705,0;.868,1.0079,0;-2.6062,-2.0086,0;-.4337,.2487,0;.8677,-2.0037,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-1.2987,-1.2576,0;

Duplicates CHEMBL101642

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101642.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101642.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101642.sdf

Formula	C₂₀H₁₄N₂O₆S
MW	410.4
InChIKey	RUHMTDASAZNFIK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
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	2.89
logP	3.671
PSA	118.23
MR	108.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.98377
PM7_Total_Energy_ev	-4963.78256
PM7_Electronic_Energy_ev	-37306.88187
PM7_Dipole_Debye	7.68746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.282
PM7_LUMO_Energy_ev	-1.702
PM7_COSMO_Area_square_ang	385.93
PM7_COSMO_Volue_cubic_ang	435.36
PM7_Electron_Affinity_ev	1.702
PM7_Ionization_Energy_ev	9.282
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.979164116094987
OPENEYE_Name	[5-(naphthalene-1-carbonylamino)-1,3-dioxo-isoindolin-2-yl] methanesulfonate
SMILES	c1ccc2c(c1)cccc2C(=O)Nc3ccc4c(c3)C(=O)N(C4=O)OS(=O)(=O)C
Canonical_SMILES	O=C1c2cc(ccc2C(=O)N1OS(=O)(=O)C)NC(=O)c1cccc2c1cccc2
InChI	1/C20H14N2O6S/c1-29(26,27)28-22-19(24)16-10-9-13(11-17(16)20(22)25)21-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H14N2O6S/c1-29(26,27)28-22-19(24)16-10-9-13(11-17(16)20(22)25)21-18(23)15-8-4-6-12-5-2-3-7-14(12)15/h2-11H,1H3,(H,21,23)
AuxInfo	1/1/N:20,1,2,3,4,6,5,8,9,7,10,11,16,12,15,13,14,19,17,18,22,21,25,23,24,26,27,28,29/E:(26,27)/F:m/E:m/CRV:29.6/rA:43nCCCCCCCCCCCCCCCCCCCCNNOOOOOOSHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;d4s6;d5s11;s7;s10d13;d8s12;s9d10;s13;s14;s15;;s17s18;s16s19;d17;d18;d19;;;s21;s20d26d27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s22;/rC:-1.7262,-6.0171,0;-.8573,-5.5107,0;-3.4739,-3.0139,0;-2.5933,-5.5179,0;-.8555,-4.5052,0;-3.4683,-4.0187,0;.868,.5079,0;-2.6043,-2.5086,0;;.868,-1.5037,0;-2.6008,-4.5163,0;-1.7313,-4.0111,0;1.736,0,0;1.736,-1.0071,0;-1.7292,-3.0082,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;-.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;-1.7248,-6.5171,0;-.424,-5.7602,0;-3.908,-2.7657,0;-3.0252,-5.7698,0;-.4235,-4.2534,0;-3.9002,-4.2705,0;.868,1.0079,0;-2.6062,-2.0086,0;-.4337,.2487,0;.8677,-2.0037,0;5.7187,.9786,0;4.8527,1.4785,0;5.5357,1.6616,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL101642
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101642.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101642.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101642.sdf