CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192672 (106242)

Formula C₁₄H₁₄F₃NO₃

MW 301.27

InChIKey CWRNJNUFNVFODP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.3298

PSA 46.61

MR 72.328

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.87257

PM7_Total_Energy_ev -4378.90655

PM7_Electronic_Energy_ev -27170.11614

PM7_Dipole_Debye 5.38623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 289.74

PM7_COSMO_Volue_cubic_ang 325.63

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 2.5374166109997773

OPENEYE_Name 3,3-dimethyl-1-[4-(trifluoromethoxy)phenyl]piperidine-2,6-dione

SMILES c1cc(ccc1N2C(=O)CCC(C2=O)(C)C)OC(F)(F)F

Canonical_SMILES O=C1CCC(C(=O)N1c1ccc(cc1)OC(F)(F)F)(C)C

InChI 1/C14H14F3NO3/c1-13(2)8-7-11(19)18(12(13)20)9-3-5-10(6-4-9)21-14(15,16)17/h3-6H,7-8H2,1-2H3

InChI_3D 1S/C14H14F3NO3/c1-13(2)8-7-11(19)18(12(13)20)9-3-5-10(6-4-9)21-14(15,16)17/h3-6H,7-8H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,9,10,5,6,7,8,11,14,19,20,21,15,16,17,18/E:(1,2)(3,4)(5,6)(15,16,17)/rA:35nCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s8s10;s11;s11;;s5s7s8;d7;d8;s6s14;s14;s14;s14;s1;s2;s3;s4;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;1.8525,.6702,0;1.4629,-1.1481,0;-.866,7.2708,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,6.7708,0;-1.366,6.4048,0;-.366,8.1368,0;-1.7321,7.7708,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.9388,.1777,0;1.7661,1.1627,0;2.345,.7565,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;

Duplicates ChEBI192672

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192672.sdf

Formula	C₁₄H₁₄F₃NO₃
MW	301.27
InChIKey	CWRNJNUFNVFODP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.3298
PSA	46.61
MR	72.328
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.87257
PM7_Total_Energy_ev	-4378.90655
PM7_Electronic_Energy_ev	-27170.11614
PM7_Dipole_Debye	5.38623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	289.74
PM7_COSMO_Volue_cubic_ang	325.63
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	2.5374166109997773
OPENEYE_Name	3,3-dimethyl-1-[4-(trifluoromethoxy)phenyl]piperidine-2,6-dione
SMILES	c1cc(ccc1N2C(=O)CCC(C2=O)(C)C)OC(F)(F)F
Canonical_SMILES	O=C1CCC(C(=O)N1c1ccc(cc1)OC(F)(F)F)(C)C
InChI	1/C14H14F3NO3/c1-13(2)8-7-11(19)18(12(13)20)9-3-5-10(6-4-9)21-14(15,16)17/h3-6H,7-8H2,1-2H3
InChI_3D	1S/C14H14F3NO3/c1-13(2)8-7-11(19)18(12(13)20)9-3-5-10(6-4-9)21-14(15,16)17/h3-6H,7-8H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,9,10,5,6,7,8,11,14,19,20,21,15,16,17,18/E:(1,2)(3,4)(5,6)(15,16,17)/rA:35nCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s8s10;s11;s11;;s5s7s8;d7;d8;s6s14;s14;s14;s14;s1;s2;s3;s4;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;0,3.0104,0;0,5.0208,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;1.8525,.6702,0;1.4629,-1.1481,0;-.866,7.2708,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;0,6.7708,0;-1.366,6.4048,0;-.366,8.1368,0;-1.7321,7.7708,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.9388,.1777,0;1.7661,1.1627,0;2.345,.7565,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;
Duplicates	ChEBI192672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192672.sdf