CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106126 (6431)

Formula C₁₄H₂₂N₂O₃

MW 266.34

InChIKey XWESKOHENXWEAX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 2.37

logP 2.511

PSA 55.45

MR 77.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.93941

PM7_Total_Energy_ev -3274.14865

PM7_Electronic_Energy_ev -23798.37316

PM7_Dipole_Debye 3.1238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 299.03

PM7_COSMO_Volue_cubic_ang 333.59

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.7829000178380308

OPENEYE_Name 4-isopropyl-3-methyl-2-[(3~{S})-3-methylpiperidine-1-carbonyl]isoxazol-5-one

SMILES c1(c(n(oc1=O)C(=O)N2CCCC(C2)C)C)C(C)C

Canonical_SMILES C[C@H]1CCCN(C1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-6-10(3)8-15/h9-10H,5-8H2,1-4H3

InChI_3D 1S/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-6-10(3)8-15/h9-10H,5-8H2,1-4H3/t10-/m0/s1

AuxInfo 1/0/N:12,13,11,10,5,6,7,8,14,9,2,1,3,4,16,15,17,18,19/E:(1,2)/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;s6s8;s2;s9;;;s1s12s13;s2s4;s4s7s8;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.329,5.6771,0;2.5912,.7997,0;1.4441,6.0362,0;3.2713,5.2229,0;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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.6635,5.3055,0;.0055,6.0487,0;-.7006,6.0116,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.2408,5.5794,0;1.6474,6.493,0;.9873,6.2395,0;3.4746,5.6797,0;3.7281,5.0196,0;3.068,4.7661,0;2.561,6.0863,0;

Duplicates CHEMBL106126;CHEMBL108270

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106126.sdf

Formula	C₁₄H₂₂N₂O₃
MW	266.34
InChIKey	XWESKOHENXWEAX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	2.37
logP	2.511
PSA	55.45
MR	77.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.93941
PM7_Total_Energy_ev	-3274.14865
PM7_Electronic_Energy_ev	-23798.37316
PM7_Dipole_Debye	3.1238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	299.03
PM7_COSMO_Volue_cubic_ang	333.59
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.7829000178380308
OPENEYE_Name	4-isopropyl-3-methyl-2-[(3~{S})-3-methylpiperidine-1-carbonyl]isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCC(C2)C)C)C(C)C
Canonical_SMILES	C[C@H]1CCCN(C1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-6-10(3)8-15/h9-10H,5-8H2,1-4H3
InChI_3D	1S/C14H22N2O3/c1-9(2)12-11(4)16(19-13(12)17)14(18)15-7-5-6-10(3)8-15/h9-10H,5-8H2,1-4H3/t10-/m0/s1
AuxInfo	1/0/N:12,13,11,10,5,6,7,8,14,9,2,1,3,4,16,15,17,18,19/E:(1,2)/rA:41cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;;s6s8;s2;s9;;;s1s12s13;s2s4;s4s7s8;d3;d4;s3s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:1.951,4.716,0;.9717,4.5064,0;2.45,3.8494,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.329,5.6771,0;2.5912,.7997,0;1.4441,6.0362,0;3.2713,5.2229,0;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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.6635,5.3055,0;.0055,6.0487,0;-.7006,6.0116,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.2408,5.5794,0;1.6474,6.493,0;.9873,6.2395,0;3.4746,5.6797,0;3.7281,5.0196,0;3.068,4.7661,0;2.561,6.0863,0;
Duplicates	CHEMBL106126;CHEMBL108270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106126.sdf