CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105994 (6271)

Formula C₂₀H₂₃F₃N₂O₃

MW 396.41

InChIKey NMRYGYICRBFAPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

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 4.33

logP 4.6775

PSA 55.45

MR 102.586

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.67049

PM7_Total_Energy_ev -5421.88043

PM7_Electronic_Energy_ev -40200.81997

PM7_Dipole_Debye 4.82642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 392.41

PM7_COSMO_Volue_cubic_ang 452.06

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.988662239089184

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

SMILES c1cc(ccc1C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C(F)(F)F

Canonical_SMILES CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccc(cc1)C(F)(F)F)C

InChI 1/C20H23F3N2O3/c1-12(2)17-13(3)25(28-18(17)26)19(27)24-10-8-15(9-11-24)14-4-6-16(7-5-14)20(21,22)23/h4-7,12,15H,8-11H2,1-3H3

InChI_3D 1S/C20H23F3N2O3/c1-12(2)17-13(3)25(28-18(17)26)19(27)24-10-8-15(9-11-24)14-4-6-16(7-5-14)20(21,22)23/h4-7,12,15H,8-11H2,1-3H3

AuxInfo 1/0/N:17,18,16,1,2,3,4,11,12,13,14,19,8,5,15,6,7,9,10,20,26,27,28,22,21,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(21,22,23)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;s5s11s12;s8;;;s7s17s18;s6;s8s10;s10s13s14;d9;d10;s9s21;s20;s20;s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;-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;3.0564,-3.6496,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;3.8231,-3.0076,0;2.2897,-4.2917,0;3.6984,-4.4163,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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 CHEMBL105994

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105994.sdf

Formula	C₂₀H₂₃F₃N₂O₃
MW	396.41
InChIKey	NMRYGYICRBFAPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
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	4.33
logP	4.6775
PSA	55.45
MR	102.586
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.67049
PM7_Total_Energy_ev	-5421.88043
PM7_Electronic_Energy_ev	-40200.81997
PM7_Dipole_Debye	4.82642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	392.41
PM7_COSMO_Volue_cubic_ang	452.06
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.988662239089184
OPENEYE_Name	4-isopropyl-3-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]isoxazol-5-one
SMILES	c1cc(ccc1C2CCN(CC2)C(=O)n3c(c(c(=O)o3)C(C)C)C)C(F)(F)F
Canonical_SMILES	CC(c1c(=O)on(c1C)C(=O)N1CCC(CC1)c1ccc(cc1)C(F)(F)F)C
InChI	1/C20H23F3N2O3/c1-12(2)17-13(3)25(28-18(17)26)19(27)24-10-8-15(9-11-24)14-4-6-16(7-5-14)20(21,22)23/h4-7,12,15H,8-11H2,1-3H3
InChI_3D	1S/C20H23F3N2O3/c1-12(2)17-13(3)25(28-18(17)26)19(27)24-10-8-15(9-11-24)14-4-6-16(7-5-14)20(21,22)23/h4-7,12,15H,8-11H2,1-3H3
AuxInfo	1/0/N:17,18,16,1,2,3,4,11,12,13,14,19,8,5,15,6,7,9,10,20,26,27,28,22,21,23,24,25/E:(1,2)(4,5)(6,7)(8,9)(10,11)(21,22,23)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;s11;s12;s5s11s12;s8;;;s7s17s18;s6;s8s10;s10s13s14;d9;d10;s9s21;s20;s20;s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:2.1081,-1.1661,0;.7779,-2.2801,0;2.7535,-1.9368,0;1.4233,-3.0507,0;1.1236,-1.3417,0;2.4144,-2.883,0;-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;3.0564,-3.6496,0;-1.5155,3.8854,0;0,2.0104,0;-4.0942,4.1217,0;.866,3.5104,0;-2.4337,3.4777,0;3.8231,-3.0076,0;2.2897,-4.2917,0;3.6984,-4.4163,0;2.2789,-.6962,0;.2853,-2.3657,0;3.2457,-1.849,0;1.2505,-3.5199,0;-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	CHEMBL105994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105994.sdf