CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105888 (6143)

Formula C₁₄H₁₆N₂O₃

MW 260.29

InChIKey YUAMRUGGYORQMM-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.0263

PSA 64.24

MR 73.1917

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.28363

PM7_Total_Energy_ev -3192.45077

PM7_Electronic_Energy_ev -21254.35214

PM7_Dipole_Debye 1.5235

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 288.03

PM7_COSMO_Volue_cubic_ang 310.57

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 3.084449901828445

OPENEYE_Name 4-isopropyl-3-methyl-5-oxo-~{N}-phenyl-isoxazole-2-carboxamide

SMILES c1ccc(cc1)NC(=O)n2c(c(c(=O)o2)C(C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)Nc1ccccc1)C

InChI 1/C14H16N2O3/c1-9(2)12-10(3)16(19-13(12)17)14(18)15-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,15,18)/f/h15H

InChI_3D 1S/C14H16N2O3/c1-9(2)12-10(3)16(19-13(12)17)14(18)15-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,15,18)

AuxInfo 1/1/N:12,13,11,1,2,3,4,5,14,8,6,7,9,10,16,15,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;s7s12s13;s8s10;s6s10;d9;d10;s9s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;/rC:5.3384,3.1636,0;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5267,0;3.4256,2.545,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;5.8142,3.3174,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;-.8833,-1.2124,0;2.103,2.5724,0;

Duplicates CHEMBL105888

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105888.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105888.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105888.sdf

Formula	C₁₄H₁₆N₂O₃
MW	260.29
InChIKey	YUAMRUGGYORQMM-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.0263
PSA	64.24
MR	73.1917
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.28363
PM7_Total_Energy_ev	-3192.45077
PM7_Electronic_Energy_ev	-21254.35214
PM7_Dipole_Debye	1.5235
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	288.03
PM7_COSMO_Volue_cubic_ang	310.57
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	3.084449901828445
OPENEYE_Name	4-isopropyl-3-methyl-5-oxo-~{N}-phenyl-isoxazole-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)n2c(c(c(=O)o2)C(C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)Nc1ccccc1)C
InChI	1/C14H16N2O3/c1-9(2)12-10(3)16(19-13(12)17)14(18)15-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,15,18)/f/h15H
InChI_3D	1S/C14H16N2O3/c1-9(2)12-10(3)16(19-13(12)17)14(18)15-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,15,18)
AuxInfo	1/1/N:12,13,11,1,2,3,4,5,14,8,6,7,9,10,16,15,17,18,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;s7s12s13;s8s10;s6s10;d9;d10;s9s15;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;/rC:5.3384,3.1636,0;5.132,2.1851,0;4.5982,3.8359,0;4.1755,1.8758,0;3.6417,3.5267,0;3.4256,2.545,0;;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;5.8142,3.3174,0;5.5036,1.8506,0;4.7035,4.3247,0;4.0723,1.3866,0;3.2716,3.8628,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;-.8833,-1.2124,0;2.103,2.5724,0;
Duplicates	CHEMBL105888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105888.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105888.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105888.sdf