CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110717 (11595)

Formula C₁₃H₁₈N₂O₄

MW 266.3

InChIKey YQGSMIHIFOUGQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.444

PSA 72.52

MR 73.297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.01069

PM7_Total_Energy_ev -3392.21688

PM7_Electronic_Energy_ev -23426.53538

PM7_Dipole_Debye 3.26682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 282.31

PM7_COSMO_Volue_cubic_ang 315.07

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 3.1178312522191973

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

SMILES c1(c(n(oc1=O)C(=O)N2CCC(=O)CC2)C)C(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCC(=O)CC1)C

InChI 1/C13H18N2O4/c1-8(2)11-9(3)15(19-12(11)17)13(18)14-6-4-10(16)5-7-14/h8H,4-7H2,1-3H3

InChI_3D 1S/C13H18N2O4/c1-8(2)11-9(3)15(19-12(11)17)13(18)14-6-4-10(16)5-7-14/h8H,4-7H2,1-3H3

AuxInfo 1/0/N:11,12,10,6,7,8,9,13,2,4,1,3,5,15,14,17,16,18,19/E:(1,2)(4,5)(6,7)/rA:37nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s4;s6;s7;s2;;;s1s11s12;s2s5;s5s8s9;d3;d4;d5;s3s14;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;0,-1,0;-.866,3.5104,0;1.7842,3.1027,0;-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 CHEMBL110717

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110717.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110717.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110717.sdf

Formula	C₁₃H₁₈N₂O₄
MW	266.3
InChIKey	YQGSMIHIFOUGQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.444
PSA	72.52
MR	73.297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.01069
PM7_Total_Energy_ev	-3392.21688
PM7_Electronic_Energy_ev	-23426.53538
PM7_Dipole_Debye	3.26682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	282.31
PM7_COSMO_Volue_cubic_ang	315.07
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	3.1178312522191973
OPENEYE_Name	4-isopropyl-3-methyl-2-(4-oxopiperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(=O)CC2)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCC(=O)CC1)C
InChI	1/C13H18N2O4/c1-8(2)11-9(3)15(19-12(11)17)13(18)14-6-4-10(16)5-7-14/h8H,4-7H2,1-3H3
InChI_3D	1S/C13H18N2O4/c1-8(2)11-9(3)15(19-12(11)17)13(18)14-6-4-10(16)5-7-14/h8H,4-7H2,1-3H3
AuxInfo	1/0/N:11,12,10,6,7,8,9,13,2,4,1,3,5,15,14,17,16,18,19/E:(1,2)(4,5)(6,7)/rA:37nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s4;s6;s7;s2;;;s1s11s12;s2s5;s5s8s9;d3;d4;d5;s3s14;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;0,-1,0;-.866,3.5104,0;1.7842,3.1027,0;-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	CHEMBL110717
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110717.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110717.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110717.sdf