CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106927 (7352)

Formula C₂₀H₂₄N₂O₄

MW 356.42

InChIKey QYRWRPGOXJDFSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.374

PSA 72.52

MR 102.812

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.45978

PM7_Total_Energy_ev -4332.67948

PM7_Electronic_Energy_ev -34689.85488

PM7_Dipole_Debye 5.70345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.769

PM7_COSMO_Area_square_ang 373.54

PM7_COSMO_Volue_cubic_ang 430.61

PM7_Electron_Affinity_ev 0.769

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.908972202078801

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

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

Canonical_SMILES O=C(c1ccccc1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C20H24N2O4/c1-13(2)17-14(3)22(26-19(17)24)20(25)21-11-9-16(10-12-21)18(23)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3

InChI_3D 1S/C20H24N2O4/c1-13(2)17-14(3)22(26-19(17)24)20(25)21-11-9-16(10-12-21)18(23)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3

AuxInfo 1/0/N:18,19,17,1,2,3,4,5,12,13,14,15,20,8,6,16,7,10,9,11,22,21,24,23,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;;;;s12;s13;s10s12s13;s8;;;s7s18s19;s8s11;s11s14s15;d9;d10;d11;s9s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;1.1236,-1.3417,0;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;2.1086,-1.169,0;.866,3.5104,0;-2.4337,3.4777,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-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 CHEMBL106927

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106927.sdf

Formula	C₂₀H₂₄N₂O₄
MW	356.42
InChIKey	QYRWRPGOXJDFSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.374
PSA	72.52
MR	102.812
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.45978
PM7_Total_Energy_ev	-4332.67948
PM7_Electronic_Energy_ev	-34689.85488
PM7_Dipole_Debye	5.70345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.769
PM7_COSMO_Area_square_ang	373.54
PM7_COSMO_Volue_cubic_ang	430.61
PM7_Electron_Affinity_ev	0.769
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.908972202078801
OPENEYE_Name	2-(4-benzoylpiperidine-1-carbonyl)-4-isopropyl-3-methyl-isoxazol-5-one
SMILES	c1ccc(cc1)C(=O)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	O=C(c1ccccc1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C20H24N2O4/c1-13(2)17-14(3)22(26-19(17)24)20(25)21-11-9-16(10-12-21)18(23)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
InChI_3D	1S/C20H24N2O4/c1-13(2)17-14(3)22(26-19(17)24)20(25)21-11-9-16(10-12-21)18(23)15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3
AuxInfo	1/0/N:18,19,17,1,2,3,4,5,12,13,14,15,20,8,6,16,7,10,9,11,22,21,24,23,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:50nCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;;;;s12;s13;s10s12s13;s8;;;s7s18s19;s8s11;s11s14s15;d9;d10;d11;s9s21;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.0912,-4.1695,0;-.5531,-3.4047,0;1.0767,-3.9997,0;-.2083,-2.4604,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;1.1236,-1.3417,0;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;2.1086,-1.169,0;.866,3.5104,0;-2.4337,3.4777,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;1.3972,-4.3835,0;-.5305,-2.0781,0;1.9142,-2.9705,0;-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	CHEMBL106927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106927.sdf