CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106987 (7418)

Formula C₁₇H₂₅N₃O₄

MW 335.4

InChIKey IDSRCNJBGXOSGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.3324

PSA 67.92

MR 97.633

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.727

PM7_Total_Energy_ev -4162.52213

PM7_Electronic_Energy_ev -32503.04119

PM7_Dipole_Debye 3.58316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 360.33

PM7_COSMO_Volue_cubic_ang 407.17

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.7526765729917932

OPENEYE_Name 4-isopropyl-3-methyl-2-[4-[(2~{R})-4-methyl-3~{H}-isoxazol-2-yl]piperidine-1-carbonyl]isoxazol-5-one

SMILES C1=C(CN(O1)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C

Canonical_SMILES CC1=CON(C1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C17H25N3O4/c1-11(2)15-13(4)20(24-16(15)21)17(22)18-7-5-14(6-8-18)19-9-12(3)10-23-19/h10-11,14H,5-9H2,1-4H3

InChI_3D 1S/C17H25N3O4/c1-11(2)15-13(4)20(24-16(15)21)17(22)18-7-5-14(6-8-18)19-9-12(3)10-23-19/h10-11,14H,5-9H2,1-4H3

AuxInfo 1/0/N:15,16,13,14,8,9,10,11,7,1,17,3,4,12,2,5,6,19,20,18,21,22,23,24/E:(1,2)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;s3;;;s8;s9;s8s9;s3;s4;;;s2s15s16;s4s6;s6s10s11;s7s12;d5;d6;s1s20;s5s18;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:2.0137,-1.6283,0;-2.6006,5.091,0;1.2478,-2.2712,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;.3998,-1.7385,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.3165,-3.2689,0;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;.642,-.7667,0;-4.0942,4.1217,0;.866,3.5104,0;1.6443,-.6986,0;-2.4337,3.4777,0;2.4985,-1.7506,0;-.0699,-1.5671,0;.1799,-2.1875,0;-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;.8177,-3.3032,0;1.8154,-3.2345,0;1.3509,-3.7677,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;-2.5504,6.2079,0;

Duplicates CHEMBL106987

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106987.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106987.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106987.sdf

Formula	C₁₇H₂₅N₃O₄
MW	335.4
InChIKey	IDSRCNJBGXOSGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.3324
PSA	67.92
MR	97.633
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.727
PM7_Total_Energy_ev	-4162.52213
PM7_Electronic_Energy_ev	-32503.04119
PM7_Dipole_Debye	3.58316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	360.33
PM7_COSMO_Volue_cubic_ang	407.17
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.7526765729917932
OPENEYE_Name	4-isopropyl-3-methyl-2-[4-[(2~{R})-4-methyl-3~{H}-isoxazol-2-yl]piperidine-1-carbonyl]isoxazol-5-one
SMILES	C1=C(CN(O1)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C
Canonical_SMILES	CC1=CON(C1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C17H25N3O4/c1-11(2)15-13(4)20(24-16(15)21)17(22)18-7-5-14(6-8-18)19-9-12(3)10-23-19/h10-11,14H,5-9H2,1-4H3
InChI_3D	1S/C17H25N3O4/c1-11(2)15-13(4)20(24-16(15)21)17(22)18-7-5-14(6-8-18)19-9-12(3)10-23-19/h10-11,14H,5-9H2,1-4H3
AuxInfo	1/0/N:15,16,13,14,8,9,10,11,7,1,17,3,4,12,2,5,6,19,20,18,21,22,23,24/E:(1,2)(5,6)(7,8)/rA:49cCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;s3;;;s8;s9;s8s9;s3;s4;;;s2s15s16;s4s6;s6s10s11;s7s12;d5;d6;s1s20;s5s18;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;/rC:2.0137,-1.6283,0;-2.6006,5.091,0;1.2478,-2.2712,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;.3998,-1.7385,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.3165,-3.2689,0;-.878,5.5504,0;-3.9208,5.5979,0;-3.4139,6.9181,0;-3.0072,6.0046,0;-1.5155,3.8854,0;0,2.0104,0;.642,-.7667,0;-4.0942,4.1217,0;.866,3.5104,0;1.6443,-.6986,0;-2.4337,3.4777,0;2.4985,-1.7506,0;-.0699,-1.5671,0;.1799,-2.1875,0;-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;.8177,-3.3032,0;1.8154,-3.2345,0;1.3509,-3.7677,0;-1.2125,5.922,0;-.5435,5.1787,0;-.5063,5.8849,0;-4.1241,6.0547,0;-3.7175,5.1411,0;-4.3776,5.3946,0;-2.9571,7.1215,0;-3.8707,6.7148,0;-3.6172,7.3749,0;-2.5504,6.2079,0;
Duplicates	CHEMBL106987
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106987.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106987.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106987.sdf