CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106504 (6864)

Formula C₁₉H₂₄N₂O₃

MW 328.41

InChIKey NDOWCBOAEQSCSF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

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 3.42

logP 3.6587

PSA 55.45

MR 97.584

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.57867

PM7_Total_Energy_ev -3914.75261

PM7_Electronic_Energy_ev -31073.01987

PM7_Dipole_Debye 2.64889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 352.9

PM7_COSMO_Volue_cubic_ang 403.66

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.427

PM7_Global_Hardness_ev 4.2135

PM7_Global_Softness_ev 0.23733238400379733

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.053375

PM7_Electrophilicity_ev 2.818440993236027

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

SMILES c1ccc(cc1)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccccc1)C

InChI 1/C19H24N2O3/c1-13(2)17-14(3)21(24-18(17)22)19(23)20-11-9-16(10-12-20)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3

InChI_3D 1S/C19H24N2O3/c1-13(2)17-14(3)21(24-18(17)22)19(23)20-11-9-16(10-12-20)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3

AuxInfo 1/0/N:17,18,16,1,2,3,4,5,11,12,13,14,19,8,6,15,7,9,10,21,20,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s6s11s12;s8;;;s7s17s18;s8s10;s10s13s14;d9;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-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;-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;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-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 CHEMBL106504

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106504.sdf

Formula	C₁₉H₂₄N₂O₃
MW	328.41
InChIKey	NDOWCBOAEQSCSF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
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	3.42
logP	3.6587
PSA	55.45
MR	97.584
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.57867
PM7_Total_Energy_ev	-3914.75261
PM7_Electronic_Energy_ev	-31073.01987
PM7_Dipole_Debye	2.64889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	352.9
PM7_COSMO_Volue_cubic_ang	403.66
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.427
PM7_Global_Hardness_ev	4.2135
PM7_Global_Softness_ev	0.23733238400379733
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.053375
PM7_Electrophilicity_ev	2.818440993236027
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-phenylpiperidine-1-carbonyl)isoxazol-5-one
SMILES	c1ccc(cc1)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccccc1)C
InChI	1/C19H24N2O3/c1-13(2)17-14(3)21(24-18(17)22)19(23)20-11-9-16(10-12-20)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
InChI_3D	1S/C19H24N2O3/c1-13(2)17-14(3)21(24-18(17)22)19(23)20-11-9-16(10-12-20)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
AuxInfo	1/0/N:17,18,16,1,2,3,4,5,11,12,13,14,19,8,6,15,7,9,10,21,20,22,23,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s6s11s12;s8;;;s7s17s18;s8s10;s10s13s14;d9;d10;s9s20;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;1.1236,-1.3417,0;-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;-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;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-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;-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	CHEMBL106504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106504.sdf