CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106721_s0 (7121)

Formula C₁₅H₁₈F₃NO₂

MW 301.31

InChIKey ZLBAARCCDNQYSJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 3.9739

PSA 46.17

MR 73.4822

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.47636

PM7_Total_Energy_ev -4260.74943

PM7_Electronic_Energy_ev -25940.26572

PM7_Dipole_Debye 4.12355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.8

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 330.2

PM7_COSMO_Volue_cubic_ang 359.56

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 9.8

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -5.474

PM7_Electronigativity_ev 5.474

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 3.463323624595469

OPENEYE_Name ~{N}-[(1~{R})-1-methylpropyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanamide

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)NC(C)CC

Canonical_SMILES CC[C@H](NC(=O)CCC(=O)c1cccc(c1)C(F)(F)F)C

InChI 1/C15H18F3NO2/c1-3-10(2)19-14(21)8-7-13(20)11-5-4-6-12(9-11)15(16,17)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,19,21)/f/h19H

InChI_3D 1S/C15H18F3NO2/c1-3-10(2)19-14(21)8-7-13(20)11-5-4-6-12(9-11)15(16,17)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,19,21)/t10-/m1/s1

AuxInfo 1/1/N:9,10,13,1,2,3,11,12,4,14,5,6,7,8,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s7;s8s11;s9;s10s13;s6;s8s14;d7;d8;s15;s15;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;2.3774,-3.3797,0;5.2413,-4.8838,0;2.2413,-4.8795,0;2.3803,-1.3797,0;2.3789,-2.3797,0;4.2413,-4.8824,0;3.2413,-4.8809,0;0,3.0104,0;3.2427,-3.8809,0;3.2485,.119,0;1.5107,-3.8784,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.242,-4.3839,0;5.2405,-5.3838,0;5.7413,-4.8846,0;2.2405,-5.3795,0;2.242,-4.3795,0;1.7413,-4.8788,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;4.2405,-5.3824,0;4.242,-4.3824,0;3.2405,-5.3809,0;3.6761,-3.6316,0;

Duplicates CHEMBL106721_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106721_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106721_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106721_s0.sdf

Formula	C₁₅H₁₈F₃NO₂
MW	301.31
InChIKey	ZLBAARCCDNQYSJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	3.9739
PSA	46.17
MR	73.4822
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.47636
PM7_Total_Energy_ev	-4260.74943
PM7_Electronic_Energy_ev	-25940.26572
PM7_Dipole_Debye	4.12355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.8
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	330.2
PM7_COSMO_Volue_cubic_ang	359.56
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	9.8
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-5.474
PM7_Electronigativity_ev	5.474
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	3.463323624595469
OPENEYE_Name	~{N}-[(1~{R})-1-methylpropyl]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanamide
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)NC(C)CC
Canonical_SMILES	CC[C@H](NC(=O)CCC(=O)c1cccc(c1)C(F)(F)F)C
InChI	1/C15H18F3NO2/c1-3-10(2)19-14(21)8-7-13(20)11-5-4-6-12(9-11)15(16,17)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,19,21)/f/h19H
InChI_3D	1S/C15H18F3NO2/c1-3-10(2)19-14(21)8-7-13(20)11-5-4-6-12(9-11)15(16,17)18/h4-6,9-10H,3,7-8H2,1-2H3,(H,19,21)/t10-/m1/s1
AuxInfo	1/1/N:9,10,13,1,2,3,11,12,4,14,5,6,7,8,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s7;s8s11;s9;s10s13;s6;s8s14;d7;d8;s15;s15;s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;2.3774,-3.3797,0;5.2413,-4.8838,0;2.2413,-4.8795,0;2.3803,-1.3797,0;2.3789,-2.3797,0;4.2413,-4.8824,0;3.2413,-4.8809,0;0,3.0104,0;3.2427,-3.8809,0;3.2485,.119,0;1.5107,-3.8784,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.242,-4.3839,0;5.2405,-5.3838,0;5.7413,-4.8846,0;2.2405,-5.3795,0;2.242,-4.3795,0;1.7413,-4.8788,0;1.8803,-1.379,0;2.8803,-1.3804,0;1.8789,-2.379,0;2.8789,-2.3804,0;4.2405,-5.3824,0;4.242,-4.3824,0;3.2405,-5.3809,0;3.6761,-3.6316,0;
Duplicates	CHEMBL106721_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106721_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106721_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106721_s0.sdf