CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191685 (2534016)

Formula C₁₉H₁₆N₂O₃

MW 320.35

InChIKey RWOLQXHMSVKCDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

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 2.04

logP 2.2649

PSA 57.69

MR 96.05

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.93766

PM7_Total_Energy_ev -3807.40327

PM7_Electronic_Energy_ev -28416.80162

PM7_Dipole_Debye 2.95985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 327.38

PM7_COSMO_Volue_cubic_ang 369.78

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -4.9995

PM7_Electronigativity_ev 4.9995

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 3.445210234321158

OPENEYE_Name 2-[2-(3,4-dihydro-2~{H}-quinolin-1-yl)-2-oxo-ethyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CC(=O)N3c4ccccc4CCC3

Canonical_SMILES O=C(N1CCCc2c1cccc2)CN1C(=O)c2c(C1=O)cccc2

InChI 1/C19H16N2O3/c22-17(20-11-5-7-13-6-1-4-10-16(13)20)12-21-18(23)14-8-2-3-9-15(14)19(21)24/h1-4,6,8-10H,5,7,11-12H2

InChI_3D 1S/C19H16N2O3/c22-17(20-11-5-7-13-6-1-4-10-16(13)20)12-21-18(23)14-8-2-3-9-15(14)19(21)24/h1-4,6,8-10H,5,7,11-12H2

AuxInfo 1/0/N:3,1,2,4,17,7,16,5,6,8,18,19,11,9,10,12,15,13,14,20,21,24,22,23/E:(2,3)(8,9)(14,15)(18,19)(23,24)/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;;s11;s16;s17;s15;s12s15s18;s13s14s19;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;/rC:7.4513,4.705,0;6.951,5.5775,0;;0,1.0089,0;6.951,3.8326,0;5.9504,5.5777,0;.8707,-.4993,0;.8707,1.5185,0;5.9453,3.8415,0;5.4444,4.7151,0;1.7371,0,0;1.7414,1.0089,0;5.2691,3.0952,0;4.4586,4.5088,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;3.4829,3.01,0;2.6125,1.5125,0;4.3504,3.5074,0;5.4741,2.1165,0;3.7175,5.1801,0;1.7508,3.015,0;7.9513,4.705,0;7.2017,6.0102,0;-.4326,-.2506,0;-.4338,1.2576,0;7.1997,3.3989,0;5.7019,6.0116,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;3.2342,3.4437,0;3.7316,2.5762,0;

Duplicates CHEMBL5191685

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191685.sdf

Formula	C₁₉H₁₆N₂O₃
MW	320.35
InChIKey	RWOLQXHMSVKCDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
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	2.04
logP	2.2649
PSA	57.69
MR	96.05
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.93766
PM7_Total_Energy_ev	-3807.40327
PM7_Electronic_Energy_ev	-28416.80162
PM7_Dipole_Debye	2.95985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	327.38
PM7_COSMO_Volue_cubic_ang	369.78
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-4.9995
PM7_Electronigativity_ev	4.9995
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	3.445210234321158
OPENEYE_Name	2-[2-(3,4-dihydro-2~{H}-quinolin-1-yl)-2-oxo-ethyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CC(=O)N3c4ccccc4CCC3
Canonical_SMILES	O=C(N1CCCc2c1cccc2)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C19H16N2O3/c22-17(20-11-5-7-13-6-1-4-10-16(13)20)12-21-18(23)14-8-2-3-9-15(14)19(21)24/h1-4,6,8-10H,5,7,11-12H2
InChI_3D	1S/C19H16N2O3/c22-17(20-11-5-7-13-6-1-4-10-16(13)20)12-21-18(23)14-8-2-3-9-15(14)19(21)24/h1-4,6,8-10H,5,7,11-12H2
AuxInfo	1/0/N:3,1,2,4,17,7,16,5,6,8,18,19,11,9,10,12,15,13,14,20,21,24,22,23/E:(2,3)(8,9)(14,15)(18,19)(23,24)/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;;s11;s16;s17;s15;s12s15s18;s13s14s19;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;/rC:7.4513,4.705,0;6.951,5.5775,0;;0,1.0089,0;6.951,3.8326,0;5.9504,5.5777,0;.8707,-.4993,0;.8707,1.5185,0;5.9453,3.8415,0;5.4444,4.7151,0;1.7371,0,0;1.7414,1.0089,0;5.2691,3.0952,0;4.4586,4.5088,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;3.4829,3.01,0;2.6125,1.5125,0;4.3504,3.5074,0;5.4741,2.1165,0;3.7175,5.1801,0;1.7508,3.015,0;7.9513,4.705,0;7.2017,6.0102,0;-.4326,-.2506,0;-.4338,1.2576,0;7.1997,3.3989,0;5.7019,6.0116,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.6585,1.4703,0;3.9768,.9121,0;3.2342,3.4437,0;3.7316,2.5762,0;
Duplicates	CHEMBL5191685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191685.sdf