CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193546 (106877)

Formula C₂₇H₃₇F₃O₅

MW 498.59

InChIKey SLQVIHUQICCVQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.9812

PSA 86.99

MR 129.451

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.81139

PM7_Total_Energy_ev -6690.74569

PM7_Electronic_Energy_ev -61387.28829

PM7_Dipole_Debye 6.37482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 475.28

PM7_COSMO_Volue_cubic_ang 634.57

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 2.872353930177768

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

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

Canonical_SMILES CC(OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](CCc1cccc(c1)C(F)(F)F)O)O)C

InChI 1/C27H37F3O5/c1-18(2)35-26(34)11-6-4-3-5-10-22-23(25(33)17-24(22)32)15-14-21(31)13-12-19-8-7-9-20(16-19)27(28,29)30/h3,5,7-9,14-16,18,21-25,31-33H,4,6,10-13,17H2,1-2H3

InChI_3D 1S/C27H37F3O5/c1-18(2)35-26(34)11-6-4-3-5-10-22-23(25(33)17-24(22)32)15-14-21(31)13-12-19-8-7-9-20(16-19)27(28,29)30/h3,5,7-9,14-16,18,21-25,31-33H,4,6,10-13,17H2,1-2H3/b5-3-,15-14+/t21-,22+,23+,24-,25+/m0/s1

AuxInfo 1/0/N:17,18,10,21,9,24,1,2,3,20,22,19,23,8,7,4,12,26,5,6,25,14,13,16,15,11,27,33,34,35,31,30,29,28,32/E:(1,2)(28,29,30)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;;;s5;s9s14;s10;s11;s19;s21s22;s8s23;s17s18;s6;d11;s15;s16;s25;s11s26;s27;s27;s27;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;s24;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3272,-2.5075,0;4.3287,-1.5075,0;7.3679,-1.0047,0;8.3192,-.6964,0;9.154,3.2155,0;5.8411,-5.0065,0;5.8415,-3.3847,0;6.7939,-3.6941,0;5.251,-4.1938,0;6.7914,-4.6941,0;9.336,4.7104,0;11.292,4.293,0;1.7328,-.0038,0;7.1592,-1.9826,0;8.5279,.2816,0;8.9453,2.2375,0;2.5981,-.505,0;8.7366,1.2595,0;3.4634,-1.0063,0;10.314,4.5017,0;0,3.0104,0;8.4114,3.8852,0;3.9494,-5.3635,0;8.5319,-4.5122,0;3.9647,-.141,0;10.1053,3.5238,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8939,-2.7569,0;4.7621,-1.2582,0;6.9966,-.6698,0;8.6905,-1.0313,0;6.0455,-5.4629,0;5.4084,-5.257,0;6.0452,-2.9281,0;7.2911,-3.7472,0;4.8799,-3.8586,0;6.896,-5.183,0;9.4404,5.1994,0;9.2317,4.2214,0;8.847,4.8148,0;11.1876,3.804,0;11.3963,4.782,0;11.781,4.1887,0;1.9834,.4289,0;1.4822,-.4364,0;7.6482,-2.087,0;6.6702,-1.8783,0;9.0169,.1772,0;8.0389,.3859,0;8.4563,2.3419,0;9.4343,2.1332,0;2.8487,-.0724,0;2.3475,-.9377,0;9.2256,1.1552,0;8.2476,1.3639,0;3.2128,-1.4389,0;10.4184,4.9907,0;3.474,-5.2086,0;8.8255,-4.9168,0;4.4647,-.1417,0;

Duplicates ChEBI193546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193546.sdf

Formula	C₂₇H₃₇F₃O₅
MW	498.59
InChIKey	SLQVIHUQICCVQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.9812
PSA	86.99
MR	129.451
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.81139
PM7_Total_Energy_ev	-6690.74569
PM7_Electronic_Energy_ev	-61387.28829
PM7_Dipole_Debye	6.37482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	475.28
PM7_COSMO_Volue_cubic_ang	634.57
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	2.872353930177768
OPENEYE_Name	isopropyl (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoate
SMILES	c1cc(cc(c1)C(F)(F)F)CCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)OC(C)C)O
Canonical_SMILES	CC(OC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](CCc1cccc(c1)C(F)(F)F)O)O)C
InChI	1/C27H37F3O5/c1-18(2)35-26(34)11-6-4-3-5-10-22-23(25(33)17-24(22)32)15-14-21(31)13-12-19-8-7-9-20(16-19)27(28,29)30/h3,5,7-9,14-16,18,21-25,31-33H,4,6,10-13,17H2,1-2H3
InChI_3D	1S/C27H37F3O5/c1-18(2)35-26(34)11-6-4-3-5-10-22-23(25(33)17-24(22)32)15-14-21(31)13-12-19-8-7-9-20(16-19)27(28,29)30/h3,5,7-9,14-16,18,21-25,31-33H,4,6,10-13,17H2,1-2H3/b5-3-,15-14+/t21-,22+,23+,24-,25+/m0/s1
AuxInfo	1/0/N:17,18,10,21,9,24,1,2,3,20,22,19,23,8,7,4,12,26,5,6,25,14,13,16,15,11,27,33,34,35,31,30,29,28,32/E:(1,2)(28,29,30)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;;;s5;s9s14;s10;s11;s19;s21s22;s8s23;s17s18;s6;d11;s15;s16;s25;s11s26;s27;s27;s27;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;s24;s25;s26;s29;s30;s31;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.3272,-2.5075,0;4.3287,-1.5075,0;7.3679,-1.0047,0;8.3192,-.6964,0;9.154,3.2155,0;5.8411,-5.0065,0;5.8415,-3.3847,0;6.7939,-3.6941,0;5.251,-4.1938,0;6.7914,-4.6941,0;9.336,4.7104,0;11.292,4.293,0;1.7328,-.0038,0;7.1592,-1.9826,0;8.5279,.2816,0;8.9453,2.2375,0;2.5981,-.505,0;8.7366,1.2595,0;3.4634,-1.0063,0;10.314,4.5017,0;0,3.0104,0;8.4114,3.8852,0;3.9494,-5.3635,0;8.5319,-4.5122,0;3.9647,-.141,0;10.1053,3.5238,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8939,-2.7569,0;4.7621,-1.2582,0;6.9966,-.6698,0;8.6905,-1.0313,0;6.0455,-5.4629,0;5.4084,-5.257,0;6.0452,-2.9281,0;7.2911,-3.7472,0;4.8799,-3.8586,0;6.896,-5.183,0;9.4404,5.1994,0;9.2317,4.2214,0;8.847,4.8148,0;11.1876,3.804,0;11.3963,4.782,0;11.781,4.1887,0;1.9834,.4289,0;1.4822,-.4364,0;7.6482,-2.087,0;6.6702,-1.8783,0;9.0169,.1772,0;8.0389,.3859,0;8.4563,2.3419,0;9.4343,2.1332,0;2.8487,-.0724,0;2.3475,-.9377,0;9.2256,1.1552,0;8.2476,1.3639,0;3.2128,-1.4389,0;10.4184,4.9907,0;3.474,-5.2086,0;8.8255,-4.9168,0;4.4647,-.1417,0;
Duplicates	ChEBI193546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193546.sdf