CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39091 (12647)

Formula C₂₆H₂₁F₆NO₅

MW 541.45

InChIKey YLFSVIMMRPNPFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.82

logP 6.45158

PSA 85.62

MR 120.268

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.14679

PM7_Total_Energy_ev -7932.33625

PM7_Electronic_Energy_ev -69678.94339

PM7_Dipole_Debye 7.15875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 430.65

PM7_COSMO_Volue_cubic_ang 601.68

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 8.847

PM7_Global_Hardness_ev 4.4235

PM7_Global_Softness_ev 0.22606533288120267

PM7_Chemical_Potential_ev -5.1475

PM7_Electronigativity_ev 5.1475

PM7_Back_Donation_Energy_ev -1.105875

PM7_Electrophilicity_ev 2.9949990109641687

OPENEYE_Name [(~{S})-cyano-(3-phenoxyphenyl)methyl] (1~{R},3~{S})-2,2-dimethyl-3-[(~{Z})-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-enyl]cyclopropanecarboxylate

SMILES C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)C=CC(=O)OC(C(F)(F)F)C(F)(F)F

Canonical_SMILES N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=CC(=O)OC(C(F)(F)F)C(F)(F)F

InChI 1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3

InChI_3D 1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

AuxInfo 1/0/N:21,22,2,3,4,5,6,7,8,9,15,14,10,1,11,12,13,18,23,16,19,17,24,20,25,26,33,34,35,36,37,38,27,28,29,30,32,31/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;w14;s14;;s15;s17s18;s18s19;s20;s20;s1s11;;s24;s24;t1;d16;d17;s12s13;s16s24;s17s23;s25;s25;s25;s26;s26;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;/rC:-4.3435,3.2681,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-6.2345,7.8783,0;-5.7367,7.011,0;-5.7323,8.743,0;-4.9755,4.635,0;-6.2389,6.1462,0;-5.4742,5.5018,0;-6.4161,5.1601,0;-7.4161,5.1627,0;-6.1153,3.4362,0;-3.4767,3.7668,0;-5.7279,10.4751,0;-5.2257,11.3398,0;-6.5926,10.9773,0;-5.2102,2.7693,0;-4.7323,8.7405,0;-5.4767,3.7697,0;0,3.7604,0;-6.2301,9.6103,0;-3.9755,4.6336,0;-4.3609,10.8376,0;-6.0904,11.842,0;-4.7235,12.2046,0;-6.0904,11.842,0;-7.0948,10.1125,0;-7.4574,11.4795,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-6.7345,7.8795,0;-5.2367,7.0097,0;-6.7082,6.3186,0;-5.0906,5.8225,0;-7.4148,5.6627,0;-7.4173,4.6627,0;-7.9161,5.1639,0;-6.6079,3.3502,0;-5.6227,3.5221,0;-6.0294,2.9436,0;-3.2274,3.3335,0;-5.2955,10.224,0;

Duplicates ChEBI39091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39091.sdf

Formula	C₂₆H₂₁F₆NO₅
MW	541.45
InChIKey	YLFSVIMMRPNPFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.82
logP	6.45158
PSA	85.62
MR	120.268
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.14679
PM7_Total_Energy_ev	-7932.33625
PM7_Electronic_Energy_ev	-69678.94339
PM7_Dipole_Debye	7.15875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	430.65
PM7_COSMO_Volue_cubic_ang	601.68
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	8.847
PM7_Global_Hardness_ev	4.4235
PM7_Global_Softness_ev	0.22606533288120267
PM7_Chemical_Potential_ev	-5.1475
PM7_Electronigativity_ev	5.1475
PM7_Back_Donation_Energy_ev	-1.105875
PM7_Electrophilicity_ev	2.9949990109641687
OPENEYE_Name	[(~{S})-cyano-(3-phenoxyphenyl)methyl] (1~{R},3~{S})-2,2-dimethyl-3-[(~{Z})-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]prop-1-enyl]cyclopropanecarboxylate
SMILES	C(#N)C(c1cccc(c1)Oc2ccccc2)OC(=O)C3C(C3(C)C)C=CC(=O)OC(C(F)(F)F)C(F)(F)F
Canonical_SMILES	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=CC(=O)OC(C(F)(F)F)C(F)(F)F
InChI	1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3
InChI_3D	1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1
AuxInfo	1/0/N:21,22,2,3,4,5,6,7,8,9,15,14,10,1,11,12,13,18,23,16,19,17,24,20,25,26,33,34,35,36,37,38,27,28,29,30,32,31/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s6d10;d7s8;d9s10;;w14;s14;;s15;s17s18;s18s19;s20;s20;s1s11;;s24;s24;t1;d16;d17;s12s13;s16s24;s17s23;s25;s25;s25;s26;s26;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s18;s19;s21;s21;s21;s22;s22;s22;s23;s24;/rC:-4.3435,3.2681,0;;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.6071,5.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;-2.61,4.2656,0;0,2.0104,0;-.866,4.2604,0;-6.2345,7.8783,0;-5.7367,7.011,0;-5.7323,8.743,0;-4.9755,4.635,0;-6.2389,6.1462,0;-5.4742,5.5018,0;-6.4161,5.1601,0;-7.4161,5.1627,0;-6.1153,3.4362,0;-3.4767,3.7668,0;-5.7279,10.4751,0;-5.2257,11.3398,0;-6.5926,10.9773,0;-5.2102,2.7693,0;-4.7323,8.7405,0;-5.4767,3.7697,0;0,3.7604,0;-6.2301,9.6103,0;-3.9755,4.6336,0;-4.3609,10.8376,0;-6.0904,11.842,0;-4.7235,12.2046,0;-6.0904,11.842,0;-7.0948,10.1125,0;-7.4574,11.4795,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0401,5.5156,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;-6.7345,7.8795,0;-5.2367,7.0097,0;-6.7082,6.3186,0;-5.0906,5.8225,0;-7.4148,5.6627,0;-7.4173,4.6627,0;-7.9161,5.1639,0;-6.6079,3.3502,0;-5.6227,3.5221,0;-6.0294,2.9436,0;-3.2274,3.3335,0;-5.2955,10.224,0;
Duplicates	ChEBI39091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39091.sdf