CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106319 (6645)

Formula C₂₀H₂₆N₂O₃

MW 342.44

InChIKey XCBVKXKTPQDRPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

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 3.72

logP 3.9671

PSA 55.45

MR 102.55

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.16332

PM7_Total_Energy_ev -4064.90285

PM7_Electronic_Energy_ev -32963.37369

PM7_Dipole_Debye 2.64852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 371.67

PM7_COSMO_Volue_cubic_ang 423.46

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.793959648706385

OPENEYE_Name 4-isopropyl-3-methyl-2-[4-(p-tolyl)piperidine-1-carbonyl]isoxazol-5-one

SMILES c1cc(ccc1C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C

Canonical_SMILES Cc1ccc(cc1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C20H26N2O3/c1-13(2)18-15(4)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3

InChI_3D 1S/C20H26N2O3/c1-13(2)18-15(4)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3

AuxInfo 1/0/N:18,19,16,17,3,4,1,2,11,12,13,14,20,6,8,5,15,7,9,10,22,21,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;s5s11s12;s6;s8;;;s7s18s19;s8s10;s10s13s14;d9;d10;s9s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.2964,-1.7051,0;-1.6265,-.5911,0;-.9418,-2.4757,0;-2.2719,-1.3618,0;-.642,-.7667,0;-1.9328,-2.308,0;-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;;-2.5749,-3.0746,0;-.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;.1962,-1.7907,0;-1.7973,-.1212,0;-.7689,-2.9449,0;-2.7642,-1.274,0;-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;-2.9582,-2.7536,0;-2.1915,-3.3957,0;-2.8959,-3.458,0;-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 CHEMBL106319

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106319.sdf

Formula	C₂₀H₂₆N₂O₃
MW	342.44
InChIKey	XCBVKXKTPQDRPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
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	3.72
logP	3.9671
PSA	55.45
MR	102.55
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.16332
PM7_Total_Energy_ev	-4064.90285
PM7_Electronic_Energy_ev	-32963.37369
PM7_Dipole_Debye	2.64852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	371.67
PM7_COSMO_Volue_cubic_ang	423.46
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.793959648706385
OPENEYE_Name	4-isopropyl-3-methyl-2-[4-(p-tolyl)piperidine-1-carbonyl]isoxazol-5-one
SMILES	c1cc(ccc1C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C
Canonical_SMILES	Cc1ccc(cc1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C20H26N2O3/c1-13(2)18-15(4)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3
InChI_3D	1S/C20H26N2O3/c1-13(2)18-15(4)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3
AuxInfo	1/0/N:18,19,16,17,3,4,1,2,11,12,13,14,20,6,8,5,15,7,9,10,22,21,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;s5s11s12;s6;s8;;;s7s18s19;s8s10;s10s13s14;d9;d10;s9s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-.2964,-1.7051,0;-1.6265,-.5911,0;-.9418,-2.4757,0;-2.2719,-1.3618,0;-.642,-.7667,0;-1.9328,-2.308,0;-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;;-2.5749,-3.0746,0;-.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;.1962,-1.7907,0;-1.7973,-.1212,0;-.7689,-2.9449,0;-2.7642,-1.274,0;-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;-2.9582,-2.7536,0;-2.1915,-3.3957,0;-2.8959,-3.458,0;-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	CHEMBL106319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106319.sdf