CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106314 (6639)

Formula C₁₆H₂₀N₂O₃

MW 288.35

InChIKey RCLSTPIEXORMJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

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 2.89

logP 2.9732

PSA 55.45

MR 81.362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.1198

PM7_Total_Energy_ev -3491.96612

PM7_Electronic_Energy_ev -25605.04769

PM7_Dipole_Debye 2.37736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 316.99

PM7_COSMO_Volue_cubic_ang 358.76

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.423

PM7_Global_Hardness_ev 4.2115

PM7_Global_Softness_ev 0.23744509082274723

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -1.052875

PM7_Electrophilicity_ev 2.838324854564882

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

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

Canonical_SMILES CN(C(=O)n1oc(=O)c(c1C)C(C)C)Cc1ccccc1

InChI 1/C16H20N2O3/c1-11(2)14-12(3)18(21-15(14)19)16(20)17(4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3

InChI_3D 1S/C16H20N2O3/c1-11(2)14-12(3)18(21-15(14)19)16(20)17(4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3

AuxInfo 1/0/N:12,13,11,14,1,2,3,4,5,15,16,8,6,7,9,10,18,17,19,20,21/E:(1,2)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;;s6;s7s12s13;s8s10;s10s14s15;d9;d10;s9s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:6.2899,3.4713,0;6.0835,2.4928,0;5.5496,4.1436,0;5.127,2.1835,0;4.5932,3.8343,0;4.377,2.8527,0;;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;3.4256,2.545,0;-.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;6.7657,3.6251,0;6.4551,2.1582,0;5.655,4.6324,0;5.0238,1.6943,0;4.2231,4.1705,0;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;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;

Duplicates CHEMBL106314

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106314.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106314.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106314.sdf

Formula	C₁₆H₂₀N₂O₃
MW	288.35
InChIKey	RCLSTPIEXORMJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
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	2.89
logP	2.9732
PSA	55.45
MR	81.362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.1198
PM7_Total_Energy_ev	-3491.96612
PM7_Electronic_Energy_ev	-25605.04769
PM7_Dipole_Debye	2.37736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	316.99
PM7_COSMO_Volue_cubic_ang	358.76
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.423
PM7_Global_Hardness_ev	4.2115
PM7_Global_Softness_ev	0.23744509082274723
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-1.052875
PM7_Electrophilicity_ev	2.838324854564882
OPENEYE_Name	~{N}-benzyl-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide
SMILES	c1ccc(cc1)CN(C(=O)n2c(c(c(=O)o2)C(C)C)C)C
Canonical_SMILES	CN(C(=O)n1oc(=O)c(c1C)C(C)C)Cc1ccccc1
InChI	1/C16H20N2O3/c1-11(2)14-12(3)18(21-15(14)19)16(20)17(4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3
InChI_3D	1S/C16H20N2O3/c1-11(2)14-12(3)18(21-15(14)19)16(20)17(4)10-13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3
AuxInfo	1/0/N:12,13,11,14,1,2,3,4,5,15,16,8,6,7,9,10,18,17,19,20,21/E:(1,2)(6,7)(8,9)/rA:41nCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;;;;s6;s7s12s13;s8s10;s10s14s15;d9;d10;s9s17;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:6.2899,3.4713,0;6.0835,2.4928,0;5.5496,4.1436,0;5.127,2.1835,0;4.5932,3.8343,0;4.377,2.8527,0;;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;3.4256,2.545,0;-.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;6.7657,3.6251,0;6.4551,2.1582,0;5.655,4.6324,0;5.0238,1.6943,0;4.2231,4.1705,0;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;1.3968,2.5364,0;2.067,3.2786,0;1.3608,3.2426,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;
Duplicates	CHEMBL106314
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106314.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106314.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106314.sdf