CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192685 (2535106)

Formula C₁₆H₁₉F₄NO₂

MW 333.33

InChIKey ATDULJNXELWVCQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.5743

PSA 38.33

MR 78.5447

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.06317

PM7_Total_Energy_ev -4861.49517

PM7_Electronic_Energy_ev -31741.48167

PM7_Dipole_Debye 3.57175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 328.59

PM7_COSMO_Volue_cubic_ang 370.97

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.75

PM7_Global_Hardness_ev 4.375

PM7_Global_Softness_ev 0.22857142857142856

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.09375

PM7_Electrophilicity_ev 2.3256138285714285

OPENEYE_Name 3-methoxy-~{N}-[4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]phenyl]propanamide

SMILES c1cc(ccc1C2C(C(CC(C2F)F)F)F)NC(=O)CCOC

Canonical_SMILES COCCC(=O)Nc1ccc(cc1)[C@@H]1[C@H](F)[C@H](F)C[C@@H]([C@@H]1F)F

InChI 1/C16H19F4NO2/c1-23-7-6-13(22)21-10-4-2-9(3-5-10)14-15(19)11(17)8-12(18)16(14)20/h2-5,11-12,14-16H,6-8H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C16H19F4NO2/c1-23-7-6-13(22)21-10-4-2-9(3-5-10)14-15(19)11(17)8-12(18)16(14)20/h2-5,11-12,14-16H,6-8H2,1H3,(H,21,22)/t11-,12+,14-,15-,16+

AuxInfo 1/1/N:14,1,2,3,4,15,16,8,5,6,10,11,7,9,12,13,20,21,22,23,17,18,19/E:(2,3)(4,5)(11,12)(15,16)(17,18)(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s8;s9s10;s9s11;;s7;s15;s6s7;d7;s14s16;s10;s11;s12;s13;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-1.2805,-3.293,0;0,-1.75,0;-.2945,-3.46,0;-1.628,-2.3498,0;.3475,-2.6932,0;-.9895,-1.5735,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,6.5104,0;.573,-3.9574,0;-2.4911,-2.8549,0;1.2121,-2.1907,0;-1.8585,-1.0786,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2776,-3.793,0;-1.7725,-3.3823,0;.4922,-1.6622,0;-.4632,-3.9306,0;-1.9524,-1.9693,0;.6697,-3.0756,0;-.8194,-1.1033,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.433,3.2604,0;

Duplicates CHEMBL5192685

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192685.sdf

Formula	C₁₆H₁₉F₄NO₂
MW	333.33
InChIKey	ATDULJNXELWVCQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.5743
PSA	38.33
MR	78.5447
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.06317
PM7_Total_Energy_ev	-4861.49517
PM7_Electronic_Energy_ev	-31741.48167
PM7_Dipole_Debye	3.57175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	328.59
PM7_COSMO_Volue_cubic_ang	370.97
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.75
PM7_Global_Hardness_ev	4.375
PM7_Global_Softness_ev	0.22857142857142856
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.09375
PM7_Electrophilicity_ev	2.3256138285714285
OPENEYE_Name	3-methoxy-~{N}-[4-[(2~{R},3~{S},5~{R},6~{S})-2,3,5,6-tetrafluorocyclohexyl]phenyl]propanamide
SMILES	c1cc(ccc1C2C(C(CC(C2F)F)F)F)NC(=O)CCOC
Canonical_SMILES	COCCC(=O)Nc1ccc(cc1)[C@@H]1[C@H](F)[C@H](F)C[C@@H]([C@@H]1F)F
InChI	1/C16H19F4NO2/c1-23-7-6-13(22)21-10-4-2-9(3-5-10)14-15(19)11(17)8-12(18)16(14)20/h2-5,11-12,14-16H,6-8H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C16H19F4NO2/c1-23-7-6-13(22)21-10-4-2-9(3-5-10)14-15(19)11(17)8-12(18)16(14)20/h2-5,11-12,14-16H,6-8H2,1H3,(H,21,22)/t11-,12+,14-,15-,16+
AuxInfo	1/1/N:14,1,2,3,4,15,16,8,5,6,10,11,7,9,12,13,20,21,22,23,17,18,19/E:(2,3)(4,5)(11,12)(15,16)(17,18)(19,20)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s8;s9s10;s9s11;;s7;s15;s6s7;d7;s14s16;s10;s11;s12;s13;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-1.2805,-3.293,0;0,-1.75,0;-.2945,-3.46,0;-1.628,-2.3498,0;.3475,-2.6932,0;-.9895,-1.5735,0;-.866,7.5104,0;-.866,4.5104,0;-.866,5.5104,0;0,3.0104,0;-1.7321,3.0104,0;-.866,6.5104,0;.573,-3.9574,0;-2.4911,-2.8549,0;1.2121,-2.1907,0;-1.8585,-1.0786,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2776,-3.793,0;-1.7725,-3.3823,0;.4922,-1.6622,0;-.4632,-3.9306,0;-1.9524,-1.9693,0;.6697,-3.0756,0;-.8194,-1.1033,0;-1.366,7.5104,0;-.366,7.5104,0;-.866,8.0104,0;-1.366,4.5104,0;-.366,4.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.433,3.2604,0;
Duplicates	CHEMBL5192685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192685.sdf