CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110597 (11456)

Formula C₁₅H₁₈N₂O₃

MW 274.32

InChIKey TVBKICBPMURFCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 2.9776

PSA 55.45

MR 78.093

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.13839

PM7_Total_Energy_ev -3341.94176

PM7_Electronic_Energy_ev -24128.31537

PM7_Dipole_Debye 2.39572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 293.74

PM7_COSMO_Volue_cubic_ang 332.88

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 2.828479383653964

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

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

Canonical_SMILES CN(C(=O)n1oc(=O)c(c1C)C(C)C)c1ccccc1

InChI 1/C15H18N2O3/c1-10(2)13-11(3)17(20-14(13)18)15(19)16(4)12-8-6-5-7-9-12/h5-10H,1-4H3

InChI_3D 1S/C15H18N2O3/c1-10(2)13-11(3)17(20-14(13)18)15(19)16(4)12-8-6-5-7-9-12/h5-10H,1-4H3

AuxInfo 1/0/N:12,13,11,14,1,2,3,4,5,15,8,6,7,9,10,17,16,18,19,20/E:(1,2)(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;;s7s12s13;s8s10;s6s10s14;d9;d10;s9s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:5.3384,3.1636,0;4.5982,3.8359,0;5.132,2.1851,0;3.6417,3.5267,0;4.1755,1.8758,0;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;1.7319,2.9075,0;-.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;4.7035,4.3247,0;5.5036,1.8506,0;3.2716,3.8628,0;4.0723,1.3866,0;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;2.067,3.2786,0;1.3968,2.5364,0;1.3608,3.2426,0;-.8833,-1.2124,0;

Duplicates CHEMBL110597

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110597.sdf

Formula	C₁₅H₁₈N₂O₃
MW	274.32
InChIKey	TVBKICBPMURFCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	2.9776
PSA	55.45
MR	78.093
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.13839
PM7_Total_Energy_ev	-3341.94176
PM7_Electronic_Energy_ev	-24128.31537
PM7_Dipole_Debye	2.39572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	293.74
PM7_COSMO_Volue_cubic_ang	332.88
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	2.828479383653964
OPENEYE_Name	4-isopropyl-~{N},3-dimethyl-5-oxo-~{N}-phenyl-isoxazole-2-carboxamide
SMILES	c1ccc(cc1)N(C(=O)n2c(c(c(=O)o2)C(C)C)C)C
Canonical_SMILES	CN(C(=O)n1oc(=O)c(c1C)C(C)C)c1ccccc1
InChI	1/C15H18N2O3/c1-10(2)13-11(3)17(20-14(13)18)15(19)16(4)12-8-6-5-7-9-12/h5-10H,1-4H3
InChI_3D	1S/C15H18N2O3/c1-10(2)13-11(3)17(20-14(13)18)15(19)16(4)12-8-6-5-7-9-12/h5-10H,1-4H3
AuxInfo	1/0/N:12,13,11,14,1,2,3,4,5,15,8,6,7,9,10,17,16,18,19,20/E:(1,2)(6,7)(8,9)/rA:38nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;;s7s12s13;s8s10;s6s10s14;d9;d10;s9s16;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:5.3384,3.1636,0;4.5982,3.8359,0;5.132,2.1851,0;3.6417,3.5267,0;4.1755,1.8758,0;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;1.7319,2.9075,0;-.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;4.7035,4.3247,0;5.5036,1.8506,0;3.2716,3.8628,0;4.0723,1.3866,0;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;2.067,3.2786,0;1.3968,2.5364,0;1.3608,3.2426,0;-.8833,-1.2124,0;
Duplicates	CHEMBL110597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110597.sdf