CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190083 (2532260)

Formula C₁₅H₁₅NO₅

MW 289.29

InChIKey NYMVTRXBVQICHG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 1.8815

PSA 85.46

MR 76.7417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.15618

PM7_Total_Energy_ev -3707.76715

PM7_Electronic_Energy_ev -24110.38007

PM7_Dipole_Debye 5.28332

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 315.07

PM7_COSMO_Volue_cubic_ang 329

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 3.467520557029178

OPENEYE_Name diethyl 4-oxo-1~{H}-quinoline-2,6-dicarboxylate

SMILES c1cc2c(cc1C(=O)OCC)c(=O)cc([nH]2)C(=O)OCC

Canonical_SMILES CCOC(=O)c1ccc2c(c1)c(=O)cc([nH]2)C(=O)OCC

InChI 1/C15H15NO5/c1-3-20-14(18)9-5-6-11-10(7-9)13(17)8-12(16-11)15(19)21-4-2/h5-8H,3-4H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H15NO5/c1-3-20-14(18)9-5-6-11-10(7-9)13(17)8-12(16-11)15(19)21-4-2/h5-8H,3-4H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:12,13,14,15,1,2,3,7,5,4,6,9,8,10,11,16,17,18,19,20,21/F:m/rA:36nCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4s7;d7;s5;s9;;;s12;s13;s6s9;d8;d10;d11;s10s14;s11s15;s1;s2;s3;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.4626,-1.0051,0;6.0962,3.4875,0;-2.5973,-.5038,0;5.2275,2.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8638,-1.5013,0;5.2168,.9922,0;-1.732,-.0025,0;4.3588,2.4968,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9121,-.2597,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;5.8485,3.9218,0;6.3439,3.0532,0;6.5305,3.7352,0;-2.3467,-.9365,0;-2.848,-.0712,0;5.4752,2.5578,0;4.9798,3.4265,0;2.614,2.0125,0;

Duplicates CHEMBL5190083

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190083.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190083.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190083.sdf

Formula	C₁₅H₁₅NO₅
MW	289.29
InChIKey	NYMVTRXBVQICHG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	1.8815
PSA	85.46
MR	76.7417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.15618
PM7_Total_Energy_ev	-3707.76715
PM7_Electronic_Energy_ev	-24110.38007
PM7_Dipole_Debye	5.28332
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	315.07
PM7_COSMO_Volue_cubic_ang	329
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	3.467520557029178
OPENEYE_Name	diethyl 4-oxo-1~{H}-quinoline-2,6-dicarboxylate
SMILES	c1cc2c(cc1C(=O)OCC)c(=O)cc([nH]2)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1ccc2c(c1)c(=O)cc([nH]2)C(=O)OCC
InChI	1/C15H15NO5/c1-3-20-14(18)9-5-6-11-10(7-9)13(17)8-12(16-11)15(19)21-4-2/h5-8H,3-4H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H15NO5/c1-3-20-14(18)9-5-6-11-10(7-9)13(17)8-12(16-11)15(19)21-4-2/h5-8H,3-4H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:12,13,14,15,1,2,3,7,5,4,6,9,8,10,11,16,17,18,19,20,21/F:m/rA:36nCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4s7;d7;s5;s9;;;s12;s13;s6s9;d8;d10;d11;s10s14;s11s15;s1;s2;s3;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;1.7371,0,0;;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.4626,-1.0051,0;6.0962,3.4875,0;-2.5973,-.5038,0;5.2275,2.9921,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8638,-1.5013,0;5.2168,.9922,0;-1.732,-.0025,0;4.3588,2.4968,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9121,-.2597,0;-3.7133,-.5724,0;-3.212,-1.4377,0;-3.8953,-1.2557,0;5.8485,3.9218,0;6.3439,3.0532,0;6.5305,3.7352,0;-2.3467,-.9365,0;-2.848,-.0712,0;5.4752,2.5578,0;4.9798,3.4265,0;2.614,2.0125,0;
Duplicates	CHEMBL5190083
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190083.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190083.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190083.sdf