CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105774 (6005)

Formula C₁₂H₁₈N₂O₃

MW 238.29

InChIKey UJALDCDBHVFYDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

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 1.69

logP 1.704

PSA 55.45

MR 68.29

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.54492

PM7_Total_Energy_ev -2974.15637

PM7_Electronic_Energy_ev -19973.62349

PM7_Dipole_Debye 3.06884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 265.38

PM7_COSMO_Volue_cubic_ang 288.08

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 2.8224659361600763

OPENEYE_Name 4-ethyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCCCC2)C)CC

Canonical_SMILES CCc1c(=O)on(c1C)C(=O)N1CCCCC1

InChI 1/C12H18N2O3/c1-3-10-9(2)14(17-11(10)15)12(16)13-7-5-4-6-8-13/h3-8H2,1-2H3

InChI_3D 1S/C12H18N2O3/c1-3-10-9(2)14(17-11(10)15)12(16)13-7-5-4-6-8-13/h3-8H2,1-2H3

AuxInfo 1/0/N:11,10,12,5,6,7,8,9,2,1,3,4,14,13,15,16,17/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;s1s11;s2s4;s4s8s9;d3;d4;s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC: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;2.7644,6.5431,0;2.3577,5.6296,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;.321,-.3833,0;-.321,-.3833,0;-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;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;2.3076,6.7465,0;3.2211,6.3398,0;2.9677,6.9999,0;1.9009,5.8329,0;2.8145,5.4262,0;

Duplicates CHEMBL105774

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105774.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105774.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105774.sdf

Formula	C₁₂H₁₈N₂O₃
MW	238.29
InChIKey	UJALDCDBHVFYDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
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	1.69
logP	1.704
PSA	55.45
MR	68.29
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.54492
PM7_Total_Energy_ev	-2974.15637
PM7_Electronic_Energy_ev	-19973.62349
PM7_Dipole_Debye	3.06884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	265.38
PM7_COSMO_Volue_cubic_ang	288.08
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	2.8224659361600763
OPENEYE_Name	4-ethyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCC2)C)CC
Canonical_SMILES	CCc1c(=O)on(c1C)C(=O)N1CCCCC1
InChI	1/C12H18N2O3/c1-3-10-9(2)14(17-11(10)15)12(16)13-7-5-4-6-8-13/h3-8H2,1-2H3
InChI_3D	1S/C12H18N2O3/c1-3-10-9(2)14(17-11(10)15)12(16)13-7-5-4-6-8-13/h3-8H2,1-2H3
AuxInfo	1/0/N:11,10,12,5,6,7,8,9,2,1,3,4,14,13,15,16,17/E:(5,6)(7,8)/rA:35nCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;s1s11;s2s4;s4s8s9;d3;d4;s3s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC: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;2.7644,6.5431,0;2.3577,5.6296,0;.866,3.5104,0;0,2.0104,0;3.4447,3.7467,0;-.866,3.5104,0;1.7842,3.1027,0;.321,-.3833,0;-.321,-.3833,0;-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;-.106,4.8037,0;.5629,5.547,0;-.1432,5.5099,0;2.3076,6.7465,0;3.2211,6.3398,0;2.9677,6.9999,0;1.9009,5.8329,0;2.8145,5.4262,0;
Duplicates	CHEMBL105774
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105774.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105774.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105774.sdf