CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108523 (9118)

Formula C₁₉H₂₃FN₂O₃

MW 346.4

InChIKey IWNUMAPXFIGMJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

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 3.56

logP 3.7978

PSA 55.45

MR 97.542

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.39252

PM7_Total_Energy_ev -4366.96018

PM7_Electronic_Energy_ev -33453.05755

PM7_Dipole_Debye 4.10714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 360.29

PM7_COSMO_Volue_cubic_ang 412.23

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.8728694401613093

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

SMILES c1cc(cc(c1)F)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C

Canonical_SMILES Fc1cccc(c1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C

InChI 1/C19H23FN2O3/c1-12(2)17-13(3)22(25-18(17)23)19(24)21-9-7-14(8-10-21)15-5-4-6-16(20)11-15/h4-6,11-12,14H,7-10H2,1-3H3

InChI_3D 1S/C19H23FN2O3/c1-12(2)17-13(3)22(25-18(17)23)19(24)21-9-7-14(8-10-21)15-5-4-6-16(20)11-15/h4-6,11-12,14H,7-10H2,1-3H3

AuxInfo 1/0/N:17,18,16,1,2,3,11,12,13,14,4,19,8,15,5,6,7,9,10,25,21,20,22,23,24/E:(1,2)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;s11;s12;s5s11s12;s8;;;s7s17s18;s8s10;s10s13s14;d9;d10;s9s20;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.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;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;-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 CHEMBL108523

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108523.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108523.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108523.sdf

Formula	C₁₉H₂₃FN₂O₃
MW	346.4
InChIKey	IWNUMAPXFIGMJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
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	3.56
logP	3.7978
PSA	55.45
MR	97.542
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.39252
PM7_Total_Energy_ev	-4366.96018
PM7_Electronic_Energy_ev	-33453.05755
PM7_Dipole_Debye	4.10714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	360.29
PM7_COSMO_Volue_cubic_ang	412.23
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.8728694401613093
OPENEYE_Name	2-[4-(3-fluorophenyl)piperidine-1-carbonyl]-4-isopropyl-3-methyl-isoxazol-5-one
SMILES	c1cc(cc(c1)F)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C
Canonical_SMILES	Fc1cccc(c1)C1CCN(CC1)C(=O)n1oc(=O)c(c1C)C(C)C
InChI	1/C19H23FN2O3/c1-12(2)17-13(3)22(25-18(17)23)19(24)21-9-7-14(8-10-21)15-5-4-6-16(20)11-15/h4-6,11-12,14H,7-10H2,1-3H3
InChI_3D	1S/C19H23FN2O3/c1-12(2)17-13(3)22(25-18(17)23)19(24)21-9-7-14(8-10-21)15-5-4-6-16(20)11-15/h4-6,11-12,14H,7-10H2,1-3H3
AuxInfo	1/0/N:17,18,16,1,2,3,11,12,13,14,4,19,8,15,5,6,7,9,10,25,21,20,22,23,24/E:(1,2)(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;s11;s12;s5s11s12;s8;;;s7s17s18;s8s10;s10s13s14;d9;d10;s9s20;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-2.6006,5.091,0;-1.6212,4.8814,0;-3.0995,4.2244,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.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;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-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;-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	CHEMBL108523
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108523.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108523.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108523.sdf