CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197419 (2540286)

Formula C₁₆H₁₁NO₄

MW 281.27

InChIKey HCCMKPYOWKZBAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.3388

PSA 63.68

MR 78.2385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.83673

PM7_Total_Energy_ev -3480.13591

PM7_Electronic_Energy_ev -22555.40379

PM7_Dipole_Debye 1.21509

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -1.893

PM7_COSMO_Area_square_ang 290.14

PM7_COSMO_Volue_cubic_ang 310.63

PM7_Electron_Affinity_ev 1.893

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -5.663

PM7_Electronigativity_ev 5.663

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 4.25325848806366

OPENEYE_Name methyl 1,3-dioxo-2-phenyl-isoindoline-5-carboxylate

SMILES c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccccc1

InChI 1/C16H11NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h2-9H,1H3

InChI_3D 1S/C16H11NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h2-9H,1H3

AuxInfo 1/0/N:16,1,2,3,6,7,5,4,8,11,12,9,10,13,14,15,17,18,19,20,21/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;s9;s10;s11;;s12s13s14;d13;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;.868,.5079,0;;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;.868,1.0079,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;

Duplicates CHEMBL5197419

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197419.sdf

Formula	C₁₆H₁₁NO₄
MW	281.27
InChIKey	HCCMKPYOWKZBAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.3388
PSA	63.68
MR	78.2385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.83673
PM7_Total_Energy_ev	-3480.13591
PM7_Electronic_Energy_ev	-22555.40379
PM7_Dipole_Debye	1.21509
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-1.893
PM7_COSMO_Area_square_ang	290.14
PM7_COSMO_Volue_cubic_ang	310.63
PM7_Electron_Affinity_ev	1.893
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-5.663
PM7_Electronigativity_ev	5.663
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	4.25325848806366
OPENEYE_Name	methyl 1,3-dioxo-2-phenyl-isoindoline-5-carboxylate
SMILES	c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)C(=O)N(C2=O)c1ccccc1
InChI	1/C16H11NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h2-9H,1H3
InChI_3D	1S/C16H11NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h2-9H,1H3
AuxInfo	1/0/N:16,1,2,3,6,7,5,4,8,11,12,9,10,13,14,15,17,18,19,20,21/E:(3,4)(5,6)/rA:32nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;s9;s10;s11;;s12s13s14;d13;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;.868,.5079,0;;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;.868,1.0079,0;-.4337,.2487,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;
Duplicates	CHEMBL5197419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197419.sdf