CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109116 (9768)

Formula C₁₃H₂₀N₂O₃

MW 252.31

InChIKey FEFGIBYVJBBQHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

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 2.12

logP 2.265

PSA 55.45

MR 73.097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.27654

PM7_Total_Energy_ev -3124.13063

PM7_Electronic_Energy_ev -21922.65089

PM7_Dipole_Debye 3.01454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 280.54

PM7_COSMO_Volue_cubic_ang 309.86

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.414

PM7_Global_Hardness_ev 4.207

PM7_Global_Softness_ev 0.2376990729736154

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.05175

PM7_Electrophilicity_ev 2.79102876158783

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

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

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCCCC1)C

InChI 1/C13H20N2O3/c1-9(2)11-10(3)15(18-12(11)16)13(17)14-7-5-4-6-8-14/h9H,4-8H2,1-3H3

InChI_3D 1S/C13H20N2O3/c1-9(2)11-10(3)15(18-12(11)16)13(17)14-7-5-4-6-8-14/h9H,4-8H2,1-3H3

AuxInfo 1/0/N:11,12,10,5,6,7,8,9,13,2,1,3,4,15,14,16,17,18/E:(1,2)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;;s1s11s12;s2s4;s4s8s9;d3;d4;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/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;-.329,5.6771,0;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;.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;-.6635,5.3055,0;.0055,6.0487,0;-.7006,6.0116,0;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 CHEMBL109116

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109116.sdf

Formula	C₁₃H₂₀N₂O₃
MW	252.31
InChIKey	FEFGIBYVJBBQHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
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	2.12
logP	2.265
PSA	55.45
MR	73.097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.27654
PM7_Total_Energy_ev	-3124.13063
PM7_Electronic_Energy_ev	-21922.65089
PM7_Dipole_Debye	3.01454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	280.54
PM7_COSMO_Volue_cubic_ang	309.86
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.414
PM7_Global_Hardness_ev	4.207
PM7_Global_Softness_ev	0.2376990729736154
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.05175
PM7_Electrophilicity_ev	2.79102876158783
OPENEYE_Name	4-isopropyl-3-methyl-2-(piperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCCCC2)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCCCC1)C
InChI	1/C13H20N2O3/c1-9(2)11-10(3)15(18-12(11)16)13(17)14-7-5-4-6-8-14/h9H,4-8H2,1-3H3
InChI_3D	1S/C13H20N2O3/c1-9(2)11-10(3)15(18-12(11)16)13(17)14-7-5-4-6-8-14/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:11,12,10,5,6,7,8,9,13,2,1,3,4,15,14,16,17,18/E:(1,2)(5,6)(7,8)/rA:38nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s2;;;s1s11s12;s2s4;s4s8s9;d3;d4;s3s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/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;-.329,5.6771,0;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;.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;-.6635,5.3055,0;.0055,6.0487,0;-.7006,6.0116,0;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	CHEMBL109116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109116.sdf