CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186375 (100912)

Formula C₂₀H₂₉F₃O₄

MW 390.45

InChIKey YKIRCSCMMMEEDI-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.7007

PSA 77.76

MR 100.644

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.54423

PM7_Total_Energy_ev -5426.80023

PM7_Electronic_Energy_ev -40098.74036

PM7_Dipole_Debye 2.24069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 423.59

PM7_COSMO_Volue_cubic_ang 489.99

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -4.817

PM7_Electronigativity_ev 4.817

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 2.781525893071206

OPENEYE_Name (5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-20,20,20-trifluoro-5,12-dihydroxy-icosa-6,8,10,14-tetraenoic acid

SMILES C(=CC=CC(CCCC(=O)O)O)C=CC(CC=CCCCCC(F)(F)F)O

Canonical_SMILES O[C@H](C/C=CCCCCC(F)(F)F)/C=C/C=C/C=C[C@H](CCCC(=O)O)O

InChI 1/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/f/h26H

InChI_3D 1S/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1

AuxInfo 1/1/N:10,7,1,2,13,8,3,4,15,14,11,5,6,16,12,17,18,19,9,20,25,26,27,23,24,21,22/E:(21,22,23)(26,27)/F:10,7,1,2,13,8,3,4,15,14,11,5,6,16,12,17,18,19,9,20,25,26,27,23,24,22,21/E:(21,22,23)/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;s7;s8;s9;s10;s12;s13;s14;s15;s5s11;s6s16;s17;d9;s9;s18;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,4.3301,0;-1.5,4.3301,0;2,-6.9282,0;-3,5.1962,0;-1,3.4641,0;1.5,-6.0622,0;-3.5,6.0622,0;1,-5.1962,0;-4,6.9282,0;.5,-4.3301,0;-4.5,7.7942,0;-.5,2.5981,0;0,-3.4641,0;-5,8.6603,0;3,-6.9282,0;1.5,-7.7942,0;.366,3.0981,0;-.866,-3.9641,0;-4.134,9.1603,0;-5.866,8.1603,0;-5.5,9.5263,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-2.75,3.8971,0;-1.25,4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-5.8122,0;1.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;.933,-4.0801,0;.067,-4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-.933,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;.799,2.8481,0;-1.299,-3.7141,0;

Duplicates ChEBI186375

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186375.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186375.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186375.sdf

Formula	C₂₀H₂₉F₃O₄
MW	390.45
InChIKey	YKIRCSCMMMEEDI-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.7007
PSA	77.76
MR	100.644
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.54423
PM7_Total_Energy_ev	-5426.80023
PM7_Electronic_Energy_ev	-40098.74036
PM7_Dipole_Debye	2.24069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	423.59
PM7_COSMO_Volue_cubic_ang	489.99
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-4.817
PM7_Electronigativity_ev	4.817
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	2.781525893071206
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},12~{R},14~{Z})-20,20,20-trifluoro-5,12-dihydroxy-icosa-6,8,10,14-tetraenoic acid
SMILES	C(=CC=CC(CCCC(=O)O)O)C=CC(CC=CCCCCC(F)(F)F)O
Canonical_SMILES	O[C@H](C/C=CCCCCC(F)(F)F)/C=C/C=C/C=C[C@H](CCCC(=O)O)O
InChI	1/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/f/h26H
InChI_3D	1S/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
AuxInfo	1/1/N:10,7,1,2,13,8,3,4,15,14,11,5,6,16,12,17,18,19,9,20,25,26,27,23,24,21,22/E:(21,22,23)(26,27)/F:10,7,1,2,13,8,3,4,15,14,11,5,6,16,12,17,18,19,9,20,25,26,27,23,24,22,21/E:(21,22,23)/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;s7;s8;s9;s10;s12;s13;s14;s15;s5s11;s6s16;s17;d9;s9;s18;s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,4.3301,0;-1.5,4.3301,0;2,-6.9282,0;-3,5.1962,0;-1,3.4641,0;1.5,-6.0622,0;-3.5,6.0622,0;1,-5.1962,0;-4,6.9282,0;.5,-4.3301,0;-4.5,7.7942,0;-.5,2.5981,0;0,-3.4641,0;-5,8.6603,0;3,-6.9282,0;1.5,-7.7942,0;.366,3.0981,0;-.866,-3.9641,0;-4.134,9.1603,0;-5.866,8.1603,0;-5.5,9.5263,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-2.75,3.8971,0;-1.25,4.7631,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-5.8122,0;1.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;-3.567,7.1782,0;-4.433,6.6782,0;.933,-4.0801,0;.067,-4.5801,0;-4.067,8.0442,0;-4.933,7.5442,0;-.933,2.3481,0;.433,-3.2141,0;1.75,-8.2272,0;.799,2.8481,0;-1.299,-3.7141,0;
Duplicates	ChEBI186375
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186375.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186375.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186375.sdf