CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106756 (7159)

Formula C₁₄H₁₈N₂O₄

MW 278.31

InChIKey PJNVXONJCBQJKD-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 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.5662

PSA 68.59

MR 73.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.336

PM7_Total_Energy_ev -3513.83382

PM7_Electronic_Energy_ev -24585.74463

PM7_Dipole_Debye 2.30745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 300.74

PM7_COSMO_Volue_cubic_ang 336.62

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.9265

PM7_Electronigativity_ev 4.9265

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.882128280489253

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

SMILES c1cc(oc1)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)Cc1ccco1

InChI 1/C14H18N2O4/c1-9(2)12-10(3)16(20-13(12)17)14(18)15(4)8-11-6-5-7-19-11/h5-7,9H,8H2,1-4H3

InChI_3D 1S/C14H18N2O4/c1-9(2)12-10(3)16(20-13(12)17)14(18)15(4)8-11-6-5-7-19-11/h5-7,9H,8H2,1-4H3

AuxInfo 1/0/N:10,11,9,12,1,2,3,13,14,6,4,5,7,8,16,15,17,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;;;;s4;s5s10s11;s6s8;s8s12s13;d7;d8;s3s4;s7s15;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:5.6903,3.8045,0;4.6888,3.8045,0;5.9968,2.8527,0;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;5.1895,2.2619,0;.5008,1.5426,0;5.9848,4.2086,0;4.3954,4.2094,0;6.4724,2.6984,0;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 CHEMBL106756

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106756.sdf

Formula	C₁₄H₁₈N₂O₄
MW	278.31
InChIKey	PJNVXONJCBQJKD-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	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.5662
PSA	68.59
MR	73.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.336
PM7_Total_Energy_ev	-3513.83382
PM7_Electronic_Energy_ev	-24585.74463
PM7_Dipole_Debye	2.30745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	300.74
PM7_COSMO_Volue_cubic_ang	336.62
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.9265
PM7_Electronigativity_ev	4.9265
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.882128280489253
OPENEYE_Name	~{N}-(2-furylmethyl)-4-isopropyl-~{N},3-dimethyl-5-oxo-isoxazole-2-carboxamide
SMILES	c1cc(oc1)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)Cc1ccco1
InChI	1/C14H18N2O4/c1-9(2)12-10(3)16(20-13(12)17)14(18)15(4)8-11-6-5-7-19-11/h5-7,9H,8H2,1-4H3
InChI_3D	1S/C14H18N2O4/c1-9(2)12-10(3)16(20-13(12)17)14(18)15(4)8-11-6-5-7-19-11/h5-7,9H,8H2,1-4H3
AuxInfo	1/0/N:10,11,9,12,1,2,3,13,14,6,4,5,7,8,16,15,17,18,19,20/E:(1,2)/rA:38nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;;;;s4;s5s10s11;s6s8;s8s12s13;d7;d8;s3s4;s7s15;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;/rC:5.6903,3.8045,0;4.6888,3.8045,0;5.9968,2.8527,0;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;5.1895,2.2619,0;.5008,1.5426,0;5.9848,4.2086,0;4.3954,4.2094,0;6.4724,2.6984,0;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	CHEMBL106756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106756.sdf