CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106784 (7191)

Formula C₂₀H₂₆N₂O₃

MW 342.44

InChIKey RXLKHXHQPCQNHH-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 5

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 3.75

logP 3.7338

PSA 55.45

MR 102.391

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.91171

PM7_Total_Energy_ev -4064.71472

PM7_Electronic_Energy_ev -33071.26985

PM7_Dipole_Debye 2.66173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 370.5

PM7_COSMO_Volue_cubic_ang 428.31

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.835127116622943

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

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

Canonical_SMILES CC(Cc1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccccc1)C

InChI 1/C20H26N2O3/c1-14(2)13-18-15(3)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3

InChI_3D 1S/C20H26N2O3/c1-14(2)13-18-15(3)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3

AuxInfo 1/0/N:17,18,16,1,2,3,4,5,11,12,13,14,19,20,8,6,15,7,9,10,22,21,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s6s11s12;s8;;;s7;s17s18s19;s8s10;s10s13s14;d9;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/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;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.2284,5.1754,0;1.8508,6.9498,0;3.171,7.4567,0;2.3577,5.6296,0;2.7644,6.5431,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;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;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;1.6474,6.493,0;2.0541,7.4066,0;1.394,7.1531,0;2.7142,7.66,0;3.6278,7.2534,0;3.3743,7.9135,0;1.9009,5.8329,0;2.8145,5.4262,0;3.2211,6.3398,0;

Duplicates CHEMBL106784

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106784.sdf

Formula	C₂₀H₂₆N₂O₃
MW	342.44
InChIKey	RXLKHXHQPCQNHH-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	5
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	3.75
logP	3.7338
PSA	55.45
MR	102.391
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.91171
PM7_Total_Energy_ev	-4064.71472
PM7_Electronic_Energy_ev	-33071.26985
PM7_Dipole_Debye	2.66173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	370.5
PM7_COSMO_Volue_cubic_ang	428.31
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.835127116622943
OPENEYE_Name	4-isobutyl-3-methyl-2-(4-phenylpiperidine-1-carbonyl)isoxazol-5-one
SMILES	c1ccc(cc1)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)CC(C)C)C
Canonical_SMILES	CC(Cc1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccccc1)C
InChI	1/C20H26N2O3/c1-14(2)13-18-15(3)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3
InChI_3D	1S/C20H26N2O3/c1-14(2)13-18-15(3)22(25-19(18)23)20(24)21-11-9-17(10-12-21)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3
AuxInfo	1/0/N:17,18,16,1,2,3,4,5,11,12,13,14,19,20,8,6,15,7,9,10,22,21,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;s11;s12;s6s11s12;s8;;;s7;s17s18s19;s8s10;s10s13s14;d9;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/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;1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.2284,5.1754,0;1.8508,6.9498,0;3.171,7.4567,0;2.3577,5.6296,0;2.7644,6.5431,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;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;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;1.6474,6.493,0;2.0541,7.4066,0;1.394,7.1531,0;2.7142,7.66,0;3.6278,7.2534,0;3.3743,7.9135,0;1.9009,5.8329,0;2.8145,5.4262,0;3.2211,6.3398,0;
Duplicates	CHEMBL106784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106784.sdf