CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196434 (2539225)

Formula C₁₇H₁₃NO₄

MW 295.29

InChIKey OFRLJMUYYHONGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

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 2.34

logP 2.2073

PSA 63.68

MR 82.4875

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.05654

PM7_Total_Energy_ev -3630.215

PM7_Electronic_Energy_ev -24568.81593

PM7_Dipole_Debye 1.19525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -1.795

PM7_COSMO_Area_square_ang 308.34

PM7_COSMO_Volue_cubic_ang 339.09

PM7_Electron_Affinity_ev 1.795

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.808

PM7_Electronigativity_ev 5.808

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 4.202948417642661

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

SMILES c1ccc(cc1)CN2C(=O)c3ccc(cc3C2=O)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccccc1

InChI 1/C17H13NO4/c1-22-17(21)12-7-8-13-14(9-12)16(20)18(15(13)19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChI_3D 1S/C17H13NO4/c1-22-17(21)12-7-8-13-14(9-12)16(20)18(15(13)19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

AuxInfo 1/0/N:16,1,2,3,6,7,5,4,8,17,12,11,9,10,13,14,15,18,19,20,21,22/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;s9;s10;s11;;s12;s13s14s17;d13;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;/rC:7.2962,-.5034,0;6.7988,-1.3709,0;6.7987,.3641,0;.868,.5079,0;;5.7936,-1.371,0;5.7935,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;7.7962,-.5033,0;7.0494,-1.8035,0;7.0493,.7968,0;.868,1.0079,0;-.4337,.2487,0;5.5449,-1.8047,0;5.5447,.7978,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates CHEMBL5196434

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196434.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196434.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196434.sdf

Formula	C₁₇H₁₃NO₄
MW	295.29
InChIKey	OFRLJMUYYHONGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
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	2.34
logP	2.2073
PSA	63.68
MR	82.4875
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.05654
PM7_Total_Energy_ev	-3630.215
PM7_Electronic_Energy_ev	-24568.81593
PM7_Dipole_Debye	1.19525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-1.795
PM7_COSMO_Area_square_ang	308.34
PM7_COSMO_Volue_cubic_ang	339.09
PM7_Electron_Affinity_ev	1.795
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.808
PM7_Electronigativity_ev	5.808
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	4.202948417642661
OPENEYE_Name	methyl 2-benzyl-1,3-dioxo-isoindoline-5-carboxylate
SMILES	c1ccc(cc1)CN2C(=O)c3ccc(cc3C2=O)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccccc1
InChI	1/C17H13NO4/c1-22-17(21)12-7-8-13-14(9-12)16(20)18(15(13)19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChI_3D	1S/C17H13NO4/c1-22-17(21)12-7-8-13-14(9-12)16(20)18(15(13)19)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
AuxInfo	1/0/N:16,1,2,3,6,7,5,4,8,17,12,11,9,10,13,14,15,18,19,20,21,22/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s8d9;s5d8;d6s7;s9;s10;s11;;s12;s13s14s17;d13;d14;d15;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;/rC:7.2962,-.5034,0;6.7988,-1.3709,0;6.7987,.3641,0;.868,.5079,0;;5.7936,-1.371,0;5.7935,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;-.8653,-1.507,0;-1.7292,-3.0082,0;4.2858,-.5035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;7.7962,-.5033,0;7.0494,-1.8035,0;7.0493,.7968,0;.868,1.0079,0;-.4337,.2487,0;5.5449,-1.8047,0;5.5447,.7978,0;.8677,-2.0037,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	CHEMBL5196434
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196434.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196434.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196434.sdf