CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48412 (13975)

Formula C₁₇H₂₅F₃O₃

MW 334.38

InChIKey MUKXQNBCKOXHTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.1106

PSA 43.37

MR 82.921

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.34764

PM7_Total_Energy_ev -4708.98145

PM7_Electronic_Energy_ev -35259.49664

PM7_Dipole_Debye 3.37687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 322.41

PM7_COSMO_Volue_cubic_ang 413.15

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 8.743

PM7_Global_Hardness_ev 4.3715

PM7_Global_Softness_ev 0.22875443211712226

PM7_Chemical_Potential_ev -5.2305

PM7_Electronigativity_ev 5.2305

PM7_Back_Donation_Energy_ev -1.092875

PM7_Electrophilicity_ev 3.129146774562507

OPENEYE_Name (2~{S},3~{S},4~{S})-3-[(~{E})-1,5-dimethylhex-1-enyl]-2-methoxy-4-(2,2,2-trifluoroacetyl)cyclohexanone

SMILES C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)C(=O)C(F)(F)F

Canonical_SMILES CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C(=O)C(F)(F)F

InChI 1/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3

InChI_3D 1S/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1

AuxInfo 1/0/N:11,12,10,13,14,15,2,6,5,16,3,9,1,8,7,4,17,21,22,23,18,19,20/E:(1,2)(18,19,20)/rA:48cCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s3s7;s4s6s8;s3;;;;s2;s14;s11s12s15;s4;d1;d4;s7s13;s17;s17;s17;s2;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;.8327,3.9134,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;2.8082,6.3827,0;.9315,7.0741,0;2.8375,.8429,0;1.1784,4.8517,0;1.5242,5.79,0;1.8699,6.7284,0;-2.112,3.1732,0;0,-1,0;-.7873,4.2891,0;1.8525,.6702,0;-1.9364,2.1887,0;-2.2876,4.1576,0;-3.0964,2.9976,0;.34,3.8285,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;.3221,2.3928,0;2.3731,3.8073,0;2.5429,2.8218,0;2.9507,3.3995,0;2.6354,5.9135,0;2.9811,6.8518,0;3.2774,6.2098,0;1.1044,7.5433,0;.7587,6.6049,0;.4624,7.247,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.6476,4.6788,0;.7093,5.0246,0;1.9933,5.6172,0;1.055,5.9629,0;2.0427,7.1976,0;

Duplicates ChEBI48412

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48412.sdf

Formula	C₁₇H₂₅F₃O₃
MW	334.38
InChIKey	MUKXQNBCKOXHTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.1106
PSA	43.37
MR	82.921
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.34764
PM7_Total_Energy_ev	-4708.98145
PM7_Electronic_Energy_ev	-35259.49664
PM7_Dipole_Debye	3.37687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	322.41
PM7_COSMO_Volue_cubic_ang	413.15
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	8.743
PM7_Global_Hardness_ev	4.3715
PM7_Global_Softness_ev	0.22875443211712226
PM7_Chemical_Potential_ev	-5.2305
PM7_Electronigativity_ev	5.2305
PM7_Back_Donation_Energy_ev	-1.092875
PM7_Electrophilicity_ev	3.129146774562507
OPENEYE_Name	(2~{S},3~{S},4~{S})-3-[(~{E})-1,5-dimethylhex-1-enyl]-2-methoxy-4-(2,2,2-trifluoroacetyl)cyclohexanone
SMILES	C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)C(=O)C(F)(F)F
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C(=O)C(F)(F)F
InChI	1/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3
InChI_3D	1S/C17H25F3O3/c1-10(2)6-5-7-11(3)14-12(16(22)17(18,19)20)8-9-13(21)15(14)23-4/h7,10,12,14-15H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1
AuxInfo	1/0/N:11,12,10,13,14,15,2,6,5,16,3,9,1,8,7,4,17,21,22,23,18,19,20/E:(1,2)(18,19,20)/rA:48cCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s5;s1;s3s7;s4s6s8;s3;;;;s2;s14;s11s12s15;s4;d1;d4;s7s13;s17;s17;s17;s2;s5;s5;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:;.8327,3.9134,0;1.4725,3.1448,0;-1.1275,3.3488,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;2.8082,6.3827,0;.9315,7.0741,0;2.8375,.8429,0;1.1784,4.8517,0;1.5242,5.79,0;1.8699,6.7284,0;-2.112,3.1732,0;0,-1,0;-.7873,4.2891,0;1.8525,.6702,0;-1.9364,2.1887,0;-2.2876,4.1576,0;-3.0964,2.9976,0;.34,3.8285,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0376,.0273,0;1.3597,1.4149,0;.3221,2.3928,0;2.3731,3.8073,0;2.5429,2.8218,0;2.9507,3.3995,0;2.6354,5.9135,0;2.9811,6.8518,0;3.2774,6.2098,0;1.1044,7.5433,0;.7587,6.6049,0;.4624,7.247,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.6476,4.6788,0;.7093,5.0246,0;1.9933,5.6172,0;1.055,5.9629,0;2.0427,7.1976,0;
Duplicates	ChEBI48412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48412.sdf