CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48415 (13978)

Formula C₁₈H₂₆F₆O₃

MW 404.4

InChIKey IEAITYAVTPYWHR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.8349

PSA 46.53

MR 88.9188

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.32983

PM7_Total_Energy_ev -6242.80048

PM7_Electronic_Energy_ev -48372.83555

PM7_Dipole_Debye 3.32449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.375

PM7_LUMO_Energy_ev 0.289

PM7_COSMO_Area_square_ang 356.21

PM7_COSMO_Volue_cubic_ang 460.18

PM7_Electron_Affinity_ev -0.289

PM7_Ionization_Energy_ev 9.375

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.1356424875827815

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

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

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

InChI 1/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3

InChI_3D 1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1

AuxInfo 1/0/N:10,11,9,12,13,14,2,5,4,15,3,8,1,7,6,16,17,18,22,23,24,25,26,27,19,20,21/E:(1,2)(17,18)(19,20,21,22,23,24)/rA:53cCCCCCCCCCCCCCCCCCCOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s4;s1;s3s6;s5s7;s3;;;;s2;s13;s10s11s14;s8;s16;s16;d1;s16;s6s12;s17;s17;s17;s18;s18;s18;s2;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s20;/rC:;2.458,3.3146,0;1.4725,3.1448,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.8327,3.9134,0;4.4335,5.7839,0;2.5568,6.4753,0;2.8375,.8429,0;2.8037,4.2529,0;3.1494,5.1912,0;3.4951,6.1296,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.7718,4.1135,0;0,-1,0;-.3627,3.9931,0;1.8525,.6702,0;-1.248,1.9397,0;-2.5366,3.4692,0;-2.6571,2.0602,0;-2.5366,3.4692,0;-1.007,4.7578,0;-2.4161,4.8783,0;2.7779,2.9303,0;-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;1.217,4.2332,0;.4484,3.5935,0;.5128,4.2976,0;4.2606,5.3147,0;4.6063,6.253,0;4.9026,5.611,0;2.7296,6.9445,0;2.3839,6.0061,0;2.0876,6.6482,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;3.2729,4.0801,0;2.3345,4.4258,0;3.6186,5.0184,0;2.6802,5.3641,0;3.668,6.5988,0;-.4505,4.4853,0;

Duplicates ChEBI48415

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48415.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48415.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48415.sdf

Formula	C₁₈H₂₆F₆O₃
MW	404.4
InChIKey	IEAITYAVTPYWHR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.8349
PSA	46.53
MR	88.9188
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.32983
PM7_Total_Energy_ev	-6242.80048
PM7_Electronic_Energy_ev	-48372.83555
PM7_Dipole_Debye	3.32449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.375
PM7_LUMO_Energy_ev	0.289
PM7_COSMO_Area_square_ang	356.21
PM7_COSMO_Volue_cubic_ang	460.18
PM7_Electron_Affinity_ev	-0.289
PM7_Ionization_Energy_ev	9.375
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.1356424875827815
OPENEYE_Name	(2~{S},3~{S},4~{S})-3-[(~{E})-1,5-dimethylhex-1-enyl]-2-methoxy-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]cyclohexanone
SMILES	C1(=O)CCC(C(C1OC)C(=CCCC(C)C)C)C(C(F)(F)F)(C(F)(F)F)O
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@@H]([C@H]1/C(=C/CCC(C)C)/C)C(C(F)(F)F)(C(F)(F)F)O
InChI	1/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3
InChI_3D	1S/C18H26F6O3/c1-10(2)6-5-7-11(3)14-12(8-9-13(25)15(14)27-4)16(26,17(19,20)21)18(22,23)24/h7,10,12,14-15,26H,5-6,8-9H2,1-4H3/b11-7+/t12-,14+,15+/m0/s1
AuxInfo	1/0/N:10,11,9,12,13,14,2,5,4,15,3,8,1,7,6,16,17,18,22,23,24,25,26,27,19,20,21/E:(1,2)(17,18)(19,20,21,22,23,24)/rA:53cCCCCCCCCCCCCCCCCCCOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;s4;s1;s3s6;s5s7;s3;;;;s2;s13;s10s11s14;s8;s16;s16;d1;s16;s6s12;s17;s17;s17;s18;s18;s18;s2;s4;s4;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s20;/rC:;2.458,3.3146,0;1.4725,3.1448,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;.8327,3.9134,0;4.4335,5.7839,0;2.5568,6.4753,0;2.8375,.8429,0;2.8037,4.2529,0;3.1494,5.1912,0;3.4951,6.1296,0;-1.1275,3.3488,0;-1.8923,2.7045,0;-1.7718,4.1135,0;0,-1,0;-.3627,3.9931,0;1.8525,.6702,0;-1.248,1.9397,0;-2.5366,3.4692,0;-2.6571,2.0602,0;-2.5366,3.4692,0;-1.007,4.7578,0;-2.4161,4.8783,0;2.7779,2.9303,0;-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;1.217,4.2332,0;.4484,3.5935,0;.5128,4.2976,0;4.2606,5.3147,0;4.6063,6.253,0;4.9026,5.611,0;2.7296,6.9445,0;2.3839,6.0061,0;2.0876,6.6482,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;3.2729,4.0801,0;2.3345,4.4258,0;3.6186,5.0184,0;2.6802,5.3641,0;3.668,6.5988,0;-.4505,4.4853,0;
Duplicates	ChEBI48415
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48415.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48415.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48415.sdf