CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106375 (6709)

Formula C₁₉H₂₃FN₂O₄

MW 362.4

InChIKey QSQAUXAPFAEVSV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 2.8633

PSA 64.68

MR 98.627

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.31613

PM7_Total_Energy_ev -4661.62819

PM7_Electronic_Energy_ev -35690.88245

PM7_Dipole_Debye 2.95144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 375.41

PM7_COSMO_Volue_cubic_ang 426.46

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.8935

PM7_Electronigativity_ev 4.8935

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.846349964340901

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

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

Canonical_SMILES COCCc1c(=O)on(c1C)C(=O)N1CCC(CC1)c1cccc(c1)F

InChI 1/C19H23FN2O4/c1-13-17(8-11-25-2)18(23)26-22(13)19(24)21-9-6-14(7-10-21)15-4-3-5-16(20)12-15/h3-5,12,14H,6-11H2,1-2H3

InChI_3D 1S/C19H23FN2O4/c1-13-17(8-11-25-2)18(23)26-22(13)19(24)21-9-6-14(7-10-21)15-4-3-5-16(20)12-15/h3-5,12,14H,6-11H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,11,12,18,13,14,19,4,8,15,5,6,7,9,10,26,21,20,22,23,25,24/E:(6,7)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;s11;s12;s5s11s12;s8;;s7;s18;s8s10;s10s13s14;d9;d10;s9s20;s17s19;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;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;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;3.5777,8.3703,0;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;3.171,7.4567,0;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;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;3.1209,8.5736,0;4.0345,8.167,0;3.781,8.8271,0;1.9009,5.8329,0;2.8145,5.4262,0;2.3076,6.7465,0;3.2211,6.3398,0;

Duplicates CHEMBL106375

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106375.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106375.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106375.sdf

Formula	C₁₉H₂₃FN₂O₄
MW	362.4
InChIKey	QSQAUXAPFAEVSV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	2.8633
PSA	64.68
MR	98.627
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.31613
PM7_Total_Energy_ev	-4661.62819
PM7_Electronic_Energy_ev	-35690.88245
PM7_Dipole_Debye	2.95144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	375.41
PM7_COSMO_Volue_cubic_ang	426.46
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.8935
PM7_Electronigativity_ev	4.8935
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.846349964340901
OPENEYE_Name	2-[4-(3-fluorophenyl)piperidine-1-carbonyl]-4-(2-methoxyethyl)-3-methyl-isoxazol-5-one
SMILES	c1cc(cc(c1)F)C2CCN(CC2)C(=O)n3c(c(c(=O)o3)CCOC)C
Canonical_SMILES	COCCc1c(=O)on(c1C)C(=O)N1CCC(CC1)c1cccc(c1)F
InChI	1/C19H23FN2O4/c1-13-17(8-11-25-2)18(23)26-22(13)19(24)21-9-6-14(7-10-21)15-4-3-5-16(20)12-15/h3-5,12,14H,6-11H2,1-2H3
InChI_3D	1S/C19H23FN2O4/c1-13-17(8-11-25-2)18(23)26-22(13)19(24)21-9-6-14(7-10-21)15-4-3-5-16(20)12-15/h3-5,12,14H,6-11H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,11,12,18,13,14,19,4,8,15,5,6,7,9,10,26,21,20,22,23,25,24/E:(6,7)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;;;;s11;s12;s5s11s12;s8;;s7;s18;s8s10;s10s13s14;d9;d10;s9s20;s17s19;s6;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;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;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;3.5777,8.3703,0;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;3.171,7.4567,0;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;-.106,4.8037,0;-.1432,5.5099,0;.5629,5.547,0;3.1209,8.5736,0;4.0345,8.167,0;3.781,8.8271,0;1.9009,5.8329,0;2.8145,5.4262,0;2.3076,6.7465,0;3.2211,6.3398,0;
Duplicates	CHEMBL106375
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106375.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106375.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106375.sdf