CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110706 (11580)

Formula C₁₅H₂₄N₂O₃

MW 280.37

InChIKey KDYOUUSXROQNAV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.402

PSA 64.24

MR 78.7017

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.53233

PM7_Total_Energy_ev -3424.36215

PM7_Electronic_Energy_ev -25145.3777

PM7_Dipole_Debye 2.22489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -0.726

PM7_COSMO_Area_square_ang 318.43

PM7_COSMO_Volue_cubic_ang 356.12

PM7_Electron_Affinity_ev 0.726

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.911795438493231

OPENEYE_Name ~{N}-(cyclohexylmethyl)-4-isopropyl-3-methyl-5-oxo-isoxazole-2-carboxamide

SMILES c1(c(n(oc1=O)C(=O)NCC2CCCCC2)C)C(C)C

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)NCC1CCCCC1)C

InChI 1/C15H24N2O3/c1-10(2)13-11(3)17(20-14(13)18)15(19)16-9-12-7-5-4-6-8-12/h10,12H,4-9H2,1-3H3,(H,16,19)/f/h16H

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

AuxInfo 1/1/N:12,13,11,5,6,7,8,9,14,15,2,10,1,3,4,17,16,18,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;s2;;;s10;s1s12s13;s2s4;s4s14;d3;d4;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;6.9521,2.3241,0;6.1638,1.7088,0;6.8192,3.3152,0;5.2331,2.0885,0;5.8884,3.6949,0;5.0907,3.0835,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;3.4256,2.545,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;7.4283,2.4765,0;7.1858,1.882,0;6.5349,1.3737,0;5.8978,1.2854,0;6.9252,3.8039,0;7.3188,3.2951,0;5.1284,1.5995,0;4.7334,2.1056,0;5.5193,4.0322,0;6.1557,4.1175,0;4.8583,3.5262,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;2.103,2.5724,0;

Duplicates CHEMBL110706

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110706.sdf

Formula	C₁₅H₂₄N₂O₃
MW	280.37
InChIKey	KDYOUUSXROQNAV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.402
PSA	64.24
MR	78.7017
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.53233
PM7_Total_Energy_ev	-3424.36215
PM7_Electronic_Energy_ev	-25145.3777
PM7_Dipole_Debye	2.22489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-0.726
PM7_COSMO_Area_square_ang	318.43
PM7_COSMO_Volue_cubic_ang	356.12
PM7_Electron_Affinity_ev	0.726
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.911795438493231
OPENEYE_Name	~{N}-(cyclohexylmethyl)-4-isopropyl-3-methyl-5-oxo-isoxazole-2-carboxamide
SMILES	c1(c(n(oc1=O)C(=O)NCC2CCCCC2)C)C(C)C
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)NCC1CCCCC1)C
InChI	1/C15H24N2O3/c1-10(2)13-11(3)17(20-14(13)18)15(19)16-9-12-7-5-4-6-8-12/h10,12H,4-9H2,1-3H3,(H,16,19)/f/h16H
InChI_3D	1S/C15H24N2O3/c1-10(2)13-11(3)17(20-14(13)18)15(19)16-9-12-7-5-4-6-8-12/h10,12H,4-9H2,1-3H3,(H,16,19)
AuxInfo	1/1/N:12,13,11,5,6,7,8,9,14,15,2,10,1,3,4,17,16,18,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;s8s9;s2;;;s10;s1s12s13;s2s4;s4s14;d3;d4;s3s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s17;/rC:;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;6.9521,2.3241,0;6.1638,1.7088,0;6.8192,3.3152,0;5.2331,2.0885,0;5.8884,3.6949,0;5.0907,3.0835,0;2.0284,-1.417,0;.2194,-1.3971,0;-1.3971,-.2194,0;3.4256,2.545,0;-.5888,-.8082,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.007,.5893,0;.5008,1.5426,0;7.4283,2.4765,0;7.1858,1.882,0;6.5349,1.3737,0;5.8978,1.2854,0;6.9252,3.8039,0;7.3188,3.2951,0;5.1284,1.5995,0;4.7334,2.1056,0;5.5193,4.0322,0;6.1557,4.1175,0;4.8583,3.5262,0;2.4333,-1.1236,0;1.6236,-1.7104,0;2.3218,-1.8219,0;-.075,-1.8012,0;.5138,-.993,0;.6235,-1.6915,0;-1.6915,-.6235,0;-1.8012,.075,0;-1.1027,.1847,0;3.5794,2.0693,0;3.2717,3.0208,0;-.8833,-1.2124,0;2.103,2.5724,0;
Duplicates	CHEMBL110706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110706.sdf