CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106581 (6954)

Formula C₁₅H₂₄N₂O₃

MW 280.37

InChIKey DZRYYOXYYLGETM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

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 2.7

logP 2.5861

PSA 55.45

MR 82.711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.49547

PM7_Total_Energy_ev -3424.0718

PM7_Electronic_Energy_ev -25735.75621

PM7_Dipole_Debye 2.80347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.024

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 314.14

PM7_COSMO_Volue_cubic_ang 357.56

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.024

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.7848549618320613

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

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

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

InChI 1/C15H24N2O3/c1-10(2)9-13-12(4)17(20-14(13)18)15(19)16-7-5-11(3)6-8-16/h10-11H,5-9H2,1-4H3

InChI_3D 1S/C15H24N2O3/c1-10(2)9-13-12(4)17(20-14(13)18)15(19)16-7-5-11(3)6-8-16/h10-11H,5-9H2,1-4H3

AuxInfo 1/0/N:12,13,11,10,5,6,7,8,14,15,9,2,1,3,4,17,16,18,19,20/E:(1,2)(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5s6;s2;s9;;;s1;s12s13s14;s2s4;s4s7s8;d3;d4;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/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;1.1236,-1.3417,0;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;-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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;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 CHEMBL106581

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106581.sdf

Formula	C₁₅H₂₄N₂O₃
MW	280.37
InChIKey	DZRYYOXYYLGETM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
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	2.7
logP	2.5861
PSA	55.45
MR	82.711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.49547
PM7_Total_Energy_ev	-3424.0718
PM7_Electronic_Energy_ev	-25735.75621
PM7_Dipole_Debye	2.80347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.024
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	314.14
PM7_COSMO_Volue_cubic_ang	357.56
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.024
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.7848549618320613
OPENEYE_Name	4-isobutyl-3-methyl-2-(4-methylpiperidine-1-carbonyl)isoxazol-5-one
SMILES	c1(c(n(oc1=O)C(=O)N2CCC(CC2)C)C)CC(C)C
Canonical_SMILES	CC(Cc1c(=O)on(c1C)C(=O)N1CCC(CC1)C)C
InChI	1/C15H24N2O3/c1-10(2)9-13-12(4)17(20-14(13)18)15(19)16-7-5-11(3)6-8-16/h10-11H,5-9H2,1-4H3
InChI_3D	1S/C15H24N2O3/c1-10(2)9-13-12(4)17(20-14(13)18)15(19)16-7-5-11(3)6-8-16/h10-11H,5-9H2,1-4H3
AuxInfo	1/0/N:12,13,11,10,5,6,7,8,14,15,9,2,1,3,4,17,16,18,19,20/E:(1,2)(5,6)(7,8)/rA:44nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s5s6;s2;s9;;;s1;s12s13s14;s2s4;s4s7s8;d3;d4;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;/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;1.1236,-1.3417,0;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;-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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;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	CHEMBL106581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106581.sdf