CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188041_s0 (102405)

Formula C₂₁H₂₅F₃O₆

MW 430.42

InChIKey JJUBZOCIDPWZFS-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.7802

PSA 107.22

MR 102.622

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.46374

PM7_Total_Energy_ev -6085.64297

PM7_Electronic_Energy_ev -47074.1801

PM7_Dipole_Debye 3.61368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 415.01

PM7_COSMO_Volue_cubic_ang 505.02

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 8.938

PM7_Global_Hardness_ev 4.469

PM7_Global_Softness_ev 0.22376370552696354

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -1.11725

PM7_Electrophilicity_ev 3.0090172298053255

OPENEYE_Name (~{Z})-5-[(1~{S},2~{R},3~{S},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]pent-3-enoic acid

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

Canonical_SMILES OC(=O)C/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

InChI 1/C21H25F3O6/c22-21(23,24)13-4-3-5-15(10-13)30-12-14(25)8-9-17-16(18(26)11-19(17)27)6-1-2-7-20(28)29/h1-5,8-10,14,16-19,25-27H,6-7,11-12H2,(H,28,29)/f/h28H

InChI_3D 1S/C21H25F3O6/c22-21(23,24)13-4-3-5-15(10-13)30-12-14(25)8-9-17-16(18(26)11-19(17)27)6-1-2-7-20(28)29/h1-5,8-10,14,16-19,25-27H,6-7,11-12H2,(H,28,29)/b2-1-,9-8+/t14-,16-,17+,18-,19-/m0/s1

AuxInfo 1/1/N:10,9,1,2,3,18,17,8,7,4,12,19,5,20,6,14,13,16,15,11,21,28,29,30,26,25,24,22,23,27/E:(22,23,24)(28,29)/F:10,9,1,2,3,18,17,8,7,4,12,19,5,20,6,14,13,16,15,11,21,28,29,30,26,25,24,23,22,27/E:(22,23,24)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;s9s11;s10s14;;s8s19;s5;d11;s11;s15;s16;s20;s6s19;s21;s21;s21;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-3.8853,8.3737,0;-3.678,7.3954,0;-2.3981,9.711,0;-6.3852,4.0762,0;-4.9796,4.8854,0;-5.7228,5.5566,0;-5.3864,3.9701,0;-6.5883,5.0556,0;-3.1417,9.0423,0;-4.4216,6.7267,0;-.866,3.5104,0;-1.7321,4.0104,0;1.7328,-.0038,0;-2.6054,10.6893,0;-1.4473,9.4014,0;-5.7511,2.2585,0;-7.2986,6.655,0;-1.2321,4.8764,0;0,3.0104,0;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;-3.4641,3.5104,0;-2.5981,5.0104,0;-4.3607,8.5285,0;-3.2026,7.2406,0;-6.8826,4.0258,0;-6.3864,3.5762,0;-4.6854,5.2897,0;-6.0168,5.961,0;-4.9108,3.8156,0;-7.0643,4.9025,0;-2.8074,8.6705,0;-3.476,9.4141,0;-4.7559,7.0985,0;-4.0872,6.355,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.0755,9.7357,0;-5.3797,1.9237,0;-7.7959,6.7077,0;-1.4821,5.3094,0;

Duplicates ChEBI188041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188041_s0.sdf

Formula	C₂₁H₂₅F₃O₆
MW	430.42
InChIKey	JJUBZOCIDPWZFS-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.7802
PSA	107.22
MR	102.622
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.46374
PM7_Total_Energy_ev	-6085.64297
PM7_Electronic_Energy_ev	-47074.1801
PM7_Dipole_Debye	3.61368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	415.01
PM7_COSMO_Volue_cubic_ang	505.02
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	8.938
PM7_Global_Hardness_ev	4.469
PM7_Global_Softness_ev	0.22376370552696354
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-1.11725
PM7_Electrophilicity_ev	3.0090172298053255
OPENEYE_Name	(~{Z})-5-[(1~{S},2~{R},3~{S},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]pent-3-enoic acid
SMILES	c1cc(cc(c1)OCC(C=CC2C(C(CC2O)O)CC=CCC(=O)O)O)C(F)(F)F
Canonical_SMILES	OC(=O)C/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
InChI	1/C21H25F3O6/c22-21(23,24)13-4-3-5-15(10-13)30-12-14(25)8-9-17-16(18(26)11-19(17)27)6-1-2-7-20(28)29/h1-5,8-10,14,16-19,25-27H,6-7,11-12H2,(H,28,29)/f/h28H
InChI_3D	1S/C21H25F3O6/c22-21(23,24)13-4-3-5-15(10-13)30-12-14(25)8-9-17-16(18(26)11-19(17)27)6-1-2-7-20(28)29/h1-5,8-10,14,16-19,25-27H,6-7,11-12H2,(H,28,29)/b2-1-,9-8+/t14-,16-,17+,18-,19-/m0/s1
AuxInfo	1/1/N:10,9,1,2,3,18,17,8,7,4,12,19,5,20,6,14,13,16,15,11,21,28,29,30,26,25,24,22,23,27/E:(22,23,24)(28,29)/F:10,9,1,2,3,18,17,8,7,4,12,19,5,20,6,14,13,16,15,11,21,28,29,30,26,25,24,23,22,27/E:(22,23,24)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;w9;;;s7;s13;s12s13;s12s14;s9s11;s10s14;;s8s19;s5;d11;s11;s15;s16;s20;s6s19;s21;s21;s21;s1;s2;s3;s4;s7;s8;s9;s10;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-3.8853,8.3737,0;-3.678,7.3954,0;-2.3981,9.711,0;-6.3852,4.0762,0;-4.9796,4.8854,0;-5.7228,5.5566,0;-5.3864,3.9701,0;-6.5883,5.0556,0;-3.1417,9.0423,0;-4.4216,6.7267,0;-.866,3.5104,0;-1.7321,4.0104,0;1.7328,-.0038,0;-2.6054,10.6893,0;-1.4473,9.4014,0;-5.7511,2.2585,0;-7.2986,6.655,0;-1.2321,4.8764,0;0,3.0104,0;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;-3.4641,3.5104,0;-2.5981,5.0104,0;-4.3607,8.5285,0;-3.2026,7.2406,0;-6.8826,4.0258,0;-6.3864,3.5762,0;-4.6854,5.2897,0;-6.0168,5.961,0;-4.9108,3.8156,0;-7.0643,4.9025,0;-2.8074,8.6705,0;-3.476,9.4141,0;-4.7559,7.0985,0;-4.0872,6.355,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-1.0755,9.7357,0;-5.3797,1.9237,0;-7.7959,6.7077,0;-1.4821,5.3094,0;
Duplicates	ChEBI188041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188041_s0.sdf