CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194263 (2536863)

Formula C₁₉H₁₅NO₆

MW 353.33

InChIKey KNGXJTQDUFTJJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 2.5155

PSA 89.98

MR 94.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.64729

PM7_Total_Energy_ev -4493.59172

PM7_Electronic_Energy_ev -31366.07709

PM7_Dipole_Debye 3.657

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.714

PM7_LUMO_Energy_ev -2.015

PM7_COSMO_Area_square_ang 362.42

PM7_COSMO_Volue_cubic_ang 388.02

PM7_Electron_Affinity_ev 2.015

PM7_Ionization_Energy_ev 9.714

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -5.8645

PM7_Electronigativity_ev 5.8645

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 4.467120437719184

OPENEYE_Name methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxo-isoindoline-5-carboxylate

SMILES c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=O)OCC)C(=O)OC

Canonical_SMILES CCOC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)OC

InChI 1/C19H15NO6/c1-3-26-19(24)11-4-7-13(8-5-11)20-16(21)14-9-6-12(18(23)25-2)10-15(14)17(20)22/h4-10H,3H2,1-2H3

InChI_3D 1S/C19H15NO6/c1-3-26-19(24)11-4-7-13(8-5-11)20-16(21)14-9-6-12(18(23)25-2)10-15(14)17(20)22/h4-10H,3H2,1-2H3

AuxInfo 1/0/N:17,18,19,3,4,2,5,6,1,7,10,11,12,8,9,13,14,16,15,20,21,22,24,23,25,26/E:(4,5)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s3d4;s2d7;s5d6;s8;s9;s10;s11;;;s17;s12s13s14;d13;d14;d15;d16;s16s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.868,.5079,0;;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;-.8653,-1.507,0;9.7961,.3628,0;-1.7292,-3.0082,0;8.7961,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.7963,-1.3694,0;-1.732,-1.0082,0;-.8639,-2.507,0;7.7961,.3627,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;9.7961,.8628,0;9.7962,-.1372,0;10.2961,.3628,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;8.7962,-.1373,0;8.7961,.8627,0;

Duplicates CHEMBL5194263

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194263.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194263.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194263.sdf

Formula	C₁₉H₁₅NO₆
MW	353.33
InChIKey	KNGXJTQDUFTJJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	2.5155
PSA	89.98
MR	94.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.64729
PM7_Total_Energy_ev	-4493.59172
PM7_Electronic_Energy_ev	-31366.07709
PM7_Dipole_Debye	3.657
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.714
PM7_LUMO_Energy_ev	-2.015
PM7_COSMO_Area_square_ang	362.42
PM7_COSMO_Volue_cubic_ang	388.02
PM7_Electron_Affinity_ev	2.015
PM7_Ionization_Energy_ev	9.714
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-5.8645
PM7_Electronigativity_ev	5.8645
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	4.467120437719184
OPENEYE_Name	methyl 2-(4-ethoxycarbonylphenyl)-1,3-dioxo-isoindoline-5-carboxylate
SMILES	c1cc(cc2c1C(=O)N(C2=O)c3ccc(cc3)C(=O)OCC)C(=O)OC
Canonical_SMILES	CCOC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)OC
InChI	1/C19H15NO6/c1-3-26-19(24)11-4-7-13(8-5-11)20-16(21)14-9-6-12(18(23)25-2)10-15(14)17(20)22/h4-10H,3H2,1-2H3
InChI_3D	1S/C19H15NO6/c1-3-26-19(24)11-4-7-13(8-5-11)20-16(21)14-9-6-12(18(23)25-2)10-15(14)17(20)22/h4-10H,3H2,1-2H3
AuxInfo	1/0/N:17,18,19,3,4,2,5,6,1,7,10,11,12,8,9,13,14,16,15,20,21,22,24,23,25,26/E:(4,5)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7d8;s3d4;s2d7;s5d6;s8;s9;s10;s11;;;s17;s12s13s14;d13;d14;d15;d16;s16s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;/rC:.868,.5079,0;;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;-.8653,-1.507,0;9.7961,.3628,0;-1.7292,-3.0082,0;8.7961,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.7963,-1.3694,0;-1.732,-1.0082,0;-.8639,-2.507,0;7.7961,.3627,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;9.7961,.8628,0;9.7962,-.1372,0;10.2961,.3628,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;8.7962,-.1373,0;8.7961,.8627,0;
Duplicates	CHEMBL5194263
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194263.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194263.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194263.sdf