CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI746859 (108808)

Formula C₂₆H₃₅F₃O₆

MW 500.56

InChIKey MKPLKVHSHYCHOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.49

logP 4.4274

PSA 96.22

MR 126.17

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.91148

PM7_Total_Energy_ev -6835.50802

PM7_Electronic_Energy_ev -62037.8343

PM7_Dipole_Debye 4.64439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 472.01

PM7_COSMO_Volue_cubic_ang 626.65

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 8.827

PM7_Global_Hardness_ev 4.4135

PM7_Global_Softness_ev 0.22657754616517503

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.103375

PM7_Electrophilicity_ev 2.9866421490880253

OPENEYE_Name isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{R})-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate

SMILES c1cc(cc(c1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)O)C(F)(F)F

Canonical_SMILES CC(OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1cccc(c1)C(F)(F)F)O)O)C

InChI 1/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3

InChI_3D 1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

AuxInfo 1/0/N:17,18,10,20,9,22,1,2,3,19,21,8,7,4,12,23,25,5,24,6,14,13,16,15,11,26,33,34,35,30,29,28,27,31,32/E:(1,2)(27,28,29)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;;;s9s14;s10;s11;s20s21;;s8s23;s17s18;s5;d11;s15;s16;s24;s6s23;s11s25;s26;s26;s26;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-4.987,3.6281,0;-5.9379,3.3185,0;-6.767,-.5946,0;-3.4661,7.6322,0;-3.4641,6.0104,0;-4.417,6.3184,0;-2.8747,6.8203,0;-4.4158,7.3184,0;-7.209,-2.0343,0;-5.2524,-2.4488,0;-4.7797,4.6064,0;-6.1451,2.3402,0;-6.5597,.3837,0;-6.3524,1.3619,0;-.866,3.5104,0;-1.7321,4.0104,0;-6.2307,-2.2416,0;1.7328,-.0038,0;-7.7179,-.9043,0;-1.5748,7.9919,0;-6.1561,7.1339,0;-1.2321,4.8764,0;0,3.0104,0;-6.0234,-1.2633,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-4.6152,3.2938,0;-6.3096,3.6528,0;-3.6711,8.0882,0;-3.0337,7.8833,0;-3.6671,5.5535,0;-4.9142,6.3708,0;-2.5032,6.4857,0;-4.5212,7.8072,0;-7.3126,-2.5234,0;-7.1053,-1.5451,0;-7.6981,-1.9306,0;-5.1488,-1.9597,0;-5.3561,-2.938,0;-4.7633,-2.5525,0;-5.2689,4.71,0;-4.2906,4.5028,0;-5.656,2.2366,0;-6.6343,2.4439,0;-7.0488,.4873,0;-6.0706,.28,0;-5.8633,1.2583,0;-6.8416,1.4656,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-6.3343,-2.7307,0;-1.0992,7.8377,0;-6.4503,7.5382,0;-.7321,4.8764,0;

Duplicates ChEBI746859

mol2_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000746750-0000746999/ChEBI746859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000746750-0000746999/ChEBI746859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000746750-0000746999/ChEBI746859.sdf

Formula	C₂₆H₃₅F₃O₆
MW	500.56
InChIKey	MKPLKVHSHYCHOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.49
logP	4.4274
PSA	96.22
MR	126.17
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.91148
PM7_Total_Energy_ev	-6835.50802
PM7_Electronic_Energy_ev	-62037.8343
PM7_Dipole_Debye	4.64439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	472.01
PM7_COSMO_Volue_cubic_ang	626.65
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	8.827
PM7_Global_Hardness_ev	4.4135
PM7_Global_Softness_ev	0.22657754616517503
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.103375
PM7_Electrophilicity_ev	2.9866421490880253
OPENEYE_Name	isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{R})-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
SMILES	c1cc(cc(c1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)O)C(F)(F)F
Canonical_SMILES	CC(OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1cccc(c1)C(F)(F)F)O)O)C
InChI	1/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3
InChI_3D	1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
AuxInfo	1/0/N:17,18,10,20,9,22,1,2,3,19,21,8,7,4,12,23,25,5,24,6,14,13,16,15,11,26,33,34,35,30,29,28,27,31,32/E:(1,2)(27,28,29)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;;;s9s14;s10;s11;s20s21;;s8s23;s17s18;s5;d11;s15;s16;s24;s6s23;s11s25;s26;s26;s26;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-4.987,3.6281,0;-5.9379,3.3185,0;-6.767,-.5946,0;-3.4661,7.6322,0;-3.4641,6.0104,0;-4.417,6.3184,0;-2.8747,6.8203,0;-4.4158,7.3184,0;-7.209,-2.0343,0;-5.2524,-2.4488,0;-4.7797,4.6064,0;-6.1451,2.3402,0;-6.5597,.3837,0;-6.3524,1.3619,0;-.866,3.5104,0;-1.7321,4.0104,0;-6.2307,-2.2416,0;1.7328,-.0038,0;-7.7179,-.9043,0;-1.5748,7.9919,0;-6.1561,7.1339,0;-1.2321,4.8764,0;0,3.0104,0;-6.0234,-1.2633,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-4.6152,3.2938,0;-6.3096,3.6528,0;-3.6711,8.0882,0;-3.0337,7.8833,0;-3.6671,5.5535,0;-4.9142,6.3708,0;-2.5032,6.4857,0;-4.5212,7.8072,0;-7.3126,-2.5234,0;-7.1053,-1.5451,0;-7.6981,-1.9306,0;-5.1488,-1.9597,0;-5.3561,-2.938,0;-4.7633,-2.5525,0;-5.2689,4.71,0;-4.2906,4.5028,0;-5.656,2.2366,0;-6.6343,2.4439,0;-7.0488,.4873,0;-6.0706,.28,0;-5.8633,1.2583,0;-6.8416,1.4656,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-6.3343,-2.7307,0;-1.0992,7.8377,0;-6.4503,7.5382,0;-.7321,4.8764,0;
Duplicates	ChEBI746859
mol2_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000746750-0000746999/ChEBI746859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000746750-0000746999/ChEBI746859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000700000-0000749999/Compound-0000746750-0000746999/ChEBI746859.sdf