CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108619 (9234)

Formula C₁₇H₁₇N₃O₃

MW 311.34

InChIKey JFILSKICWFCCRP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

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 2.71

logP 3.5745

PSA 77.13

MR 88.4927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.02653

PM7_Total_Energy_ev -3760.28431

PM7_Electronic_Energy_ev -27471.83761

PM7_Dipole_Debye 3.26765

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 328.5

PM7_COSMO_Volue_cubic_ang 363.74

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.392955021482277

OPENEYE_Name 4-isopropyl-3-methyl-5-oxo-~{N}-(8-quinolyl)isoxazole-2-carboxamide

SMILES c1cc2cccnc2c(c1)NC(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)Nc1cccc2c1nccc2)C

InChI 1/C17H17N3O3/c1-10(2)14-11(3)20(23-16(14)21)17(22)19-13-8-4-6-12-7-5-9-18-15(12)13/h4-10H,1-3H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H17N3O3/c1-10(2)14-11(3)20(23-16(14)21)17(22)19-13-8-4-6-12-7-5-9-18-15(12)13/h4-10H,1-3H3,(H,19,22)

AuxInfo 1/1/N:15,16,14,1,2,3,4,5,6,17,11,7,9,10,8,12,13,18,20,19,21,22,23/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;;d10;s10;;s11;;;s10s15s16;d6s8;s11s13;s9s13;d12;d13;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.2383,5.5609,0;2.5464,4.608,0;1.2383,5.5597,0;1.7367,3.0185,0;3.4974,4.2988,0;2.4581,7.5645,0;4.076,6.3888,0;3.267,6.9766,0;2.6125,1.5125,0;1.7367,4.0185,0;.8707,2.5185,0;.652,6.3698,0;2.6028,2.5185,0;.9246,4.6098,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;3.3428,3.8233,0;3.652,4.7743,0;3.9729,4.1442,0;2.1641,7.16,0;2.752,7.969,0;2.0536,7.8584,0;4.3699,6.7933,0;3.7821,5.9843,0;4.4805,6.0948,0;3.561,7.3811,0;.4377,2.7685,0;

Duplicates CHEMBL108619

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108619.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108619.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108619.sdf

Formula	C₁₇H₁₇N₃O₃
MW	311.34
InChIKey	JFILSKICWFCCRP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
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	2.71
logP	3.5745
PSA	77.13
MR	88.4927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.02653
PM7_Total_Energy_ev	-3760.28431
PM7_Electronic_Energy_ev	-27471.83761
PM7_Dipole_Debye	3.26765
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	328.5
PM7_COSMO_Volue_cubic_ang	363.74
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.392955021482277
OPENEYE_Name	4-isopropyl-3-methyl-5-oxo-~{N}-(8-quinolyl)isoxazole-2-carboxamide
SMILES	c1cc2cccnc2c(c1)NC(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)Nc1cccc2c1nccc2)C
InChI	1/C17H17N3O3/c1-10(2)14-11(3)20(23-16(14)21)17(22)19-13-8-4-6-12-7-5-9-18-15(12)13/h4-10H,1-3H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H17N3O3/c1-10(2)14-11(3)20(23-16(14)21)17(22)19-13-8-4-6-12-7-5-9-18-15(12)13/h4-10H,1-3H3,(H,19,22)
AuxInfo	1/1/N:15,16,14,1,2,3,4,5,6,17,11,7,9,10,8,12,13,18,20,19,21,22,23/E:(1,2)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;;d10;s10;;s11;;;s10s15s16;d6s8;s11s13;s9s13;d12;d13;s12s19;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s20;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.2383,5.5609,0;2.5464,4.608,0;1.2383,5.5597,0;1.7367,3.0185,0;3.4974,4.2988,0;2.4581,7.5645,0;4.076,6.3888,0;3.267,6.9766,0;2.6125,1.5125,0;1.7367,4.0185,0;.8707,2.5185,0;.652,6.3698,0;2.6028,2.5185,0;.9246,4.6098,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;3.3428,3.8233,0;3.652,4.7743,0;3.9729,4.1442,0;2.1641,7.16,0;2.752,7.969,0;2.0536,7.8584,0;4.3699,6.7933,0;3.7821,5.9843,0;4.4805,6.0948,0;3.561,7.3811,0;.4377,2.7685,0;
Duplicates	CHEMBL108619
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108619.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108619.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108619.sdf