CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108519 (9113)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey DVYBPRUUGUKTIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

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 2.37

logP 2.511

PSA 55.45

MR 77.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.21309

PM7_Total_Energy_ev -3274.1116

PM7_Electronic_Energy_ev -23906.22963

PM7_Dipole_Debye 2.74257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 296.31

PM7_COSMO_Volue_cubic_ang 333.04

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.7658985042735043

OPENEYE_Name 4-isopropyl-3-methyl-2-(4-methylpiperidine-1-carbonyl)isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCC(CC2)C)C)C(C)C

Canonical_SMILES CC1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-10(3)6-8-15/h9-10H,5-8H2,1-4H3

InChI_3D 1S/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-10(3)6-8-15/h9-10H,5-8H2,1-4H3

AuxInfo 1/0/N:12,13,11,10,5,6,7,8,14,9,2,1,3,4,16,15,17,18,19/E:(1,2)(5,6)(7,8)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5s6;s2;s9;;;s1s12s13;s2s4;s4s7s8;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;1.1236,-1.3417,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;-2.5504,6.2079,0;

Duplicates CHEMBL108519

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108519.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	DVYBPRUUGUKTIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
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	2.37
logP	2.511
PSA	55.45
MR	77.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.21309
PM7_Total_Energy_ev	-3274.1116
PM7_Electronic_Energy_ev	-23906.22963
PM7_Dipole_Debye	2.74257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	296.31
PM7_COSMO_Volue_cubic_ang	333.04
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.7658985042735043
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-methylpiperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)C)C)C(C)C
Canonical_SMILES	CC1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-10(3)6-8-15/h9-10H,5-8H2,1-4H3
InChI_3D	1S/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-10(3)6-8-15/h9-10H,5-8H2,1-4H3
AuxInfo	1/0/N:12,13,11,10,5,6,7,8,14,9,2,1,3,4,16,15,17,18,19/E:(1,2)(5,6)(7,8)/rA:41nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5s6;s2;s9;;;s1s12s13;s2s4;s4s7s8;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.878,5.5504,0;1.1236,-1.3417,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;-2.5504,6.2079,0;
Duplicates	CHEMBL108519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108519.sdf