CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193433 (106775)

Formula C₂₄H₃₅F₃O₅

MW 460.54

InChIKey DSVAWVBHUBDAPY-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.5622

PSA 97.99

MR 116.465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.4124

PM7_Total_Energy_ev -6296.5046

PM7_Electronic_Energy_ev -48151.5222

PM7_Dipole_Debye 3.37096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 504.77

PM7_COSMO_Volue_cubic_ang 570.05

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 9.417

PM7_Global_Hardness_ev 4.7085

PM7_Global_Softness_ev 0.2123818625889349

PM7_Chemical_Potential_ev -5.3675

PM7_Electronigativity_ev 5.3675

PM7_Back_Donation_Energy_ev -1.177125

PM7_Electrophilicity_ev 3.0593667038334926

OPENEYE_Name 7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(3~{R})-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid

SMILES c1cc(cc(c1)C(F)(F)F)CCC(CCC2C(C(CC2O)O)CCCCCCC(=O)O)O

Canonical_SMILES O[C@@H](CCc1cccc(c1)C(F)(F)F)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O

InChI 1/C24H35F3O5/c25-24(26,27)17-7-5-6-16(14-17)10-11-18(28)12-13-20-19(21(29)15-22(20)30)8-3-1-2-4-9-23(31)32/h5-7,14,18-22,28-30H,1-4,8-13,15H2,(H,31,32)/f/h31H

InChI_3D 1S/C24H35F3O5/c25-24(26,27)17-7-5-6-16(14-17)10-11-18(28)12-13-20-19(21(29)15-22(20)30)8-3-1-2-4-9-23(31)32/h5-7,14,18-22,28-30H,1-4,8-13,15H2,(H,31,32)/t18-,19+,20+,21-,22+/m0/s1

AuxInfo 1/1/N:22,21,19,18,1,2,3,15,14,13,17,20,16,4,8,5,6,23,9,10,11,12,7,24,30,31,32,29,27,28,25,26/E:(25,26,27)(31,32)/F:22,21,19,18,1,2,3,15,14,13,17,20,16,4,8,5,6,23,9,10,11,12,7,24,30,31,32,29,27,28,26,25/E:(25,26,27)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s8s9;s8s10;s5;s7;s9;s10;s13;s14;s15;s16;s18;s19s21;s17s20;s6;d7;s7;s11;s12;s23;s24;s24;s24;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.349,-8.8695,0;7.6612,-4.1983,0;6.1192,-3.6958,0;6.7083,-2.886,0;6.7056,-4.5078,0;7.6584,-3.1981,0;1.7328,-.0038,0;1.0935,-8.2019,0;4.8163,-4.864,0;5.194,-2.0088,0;2.5981,-.505,0;1.8381,-7.5344,0;4.0717,-5.5316,0;4.3287,-1.5075,0;2.5826,-6.8668,0;3.3272,-6.1992,0;3.4634,-1.0063,0;0,3.0104,0;-.6014,-8.5585,0;.5549,-9.8481,0;7.4149,-6.1076,0;8.0242,-1.4867,0;3.9647,-.141,0;-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;8.1584,-4.1453,0;7.7653,-4.6873,0;5.7481,-3.3607,0;6.9127,-2.4297,0;6.2721,-4.7568,0;8.1557,-3.2499,0;1.9834,.4289,0;1.4822,-.4364,0;.7598,-7.8297,0;1.4273,-8.5742,0;5.15,-5.2363,0;4.4825,-4.4918,0;4.9434,-2.4414,0;5.4446,-1.5761,0;2.8487,-.0724,0;2.3475,-.9377,0;1.5043,-7.1621,0;2.1719,-7.9066,0;4.4055,-5.9039,0;3.7379,-5.1594,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.2488,-6.4945,0;2.9164,-7.239,0;3.661,-6.5715,0;2.9934,-5.8269,0;3.2128,-1.4389,0;.1826,-10.1819,0;7.1204,-6.5117,0;8.5,-1.3328,0;3.7153,.2924,0;

Duplicates ChEBI193433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193433.sdf

Formula	C₂₄H₃₅F₃O₅
MW	460.54
InChIKey	DSVAWVBHUBDAPY-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.5622
PSA	97.99
MR	116.465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.4124
PM7_Total_Energy_ev	-6296.5046
PM7_Electronic_Energy_ev	-48151.5222
PM7_Dipole_Debye	3.37096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	504.77
PM7_COSMO_Volue_cubic_ang	570.05
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	9.417
PM7_Global_Hardness_ev	4.7085
PM7_Global_Softness_ev	0.2123818625889349
PM7_Chemical_Potential_ev	-5.3675
PM7_Electronigativity_ev	5.3675
PM7_Back_Donation_Energy_ev	-1.177125
PM7_Electrophilicity_ev	3.0593667038334926
OPENEYE_Name	7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(3~{R})-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentyl]cyclopentyl]heptanoic acid
SMILES	c1cc(cc(c1)C(F)(F)F)CCC(CCC2C(C(CC2O)O)CCCCCCC(=O)O)O
Canonical_SMILES	O[C@@H](CCc1cccc(c1)C(F)(F)F)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CCCCCCC(=O)O)O
InChI	1/C24H35F3O5/c25-24(26,27)17-7-5-6-16(14-17)10-11-18(28)12-13-20-19(21(29)15-22(20)30)8-3-1-2-4-9-23(31)32/h5-7,14,18-22,28-30H,1-4,8-13,15H2,(H,31,32)/f/h31H
InChI_3D	1S/C24H35F3O5/c25-24(26,27)17-7-5-6-16(14-17)10-11-18(28)12-13-20-19(21(29)15-22(20)30)8-3-1-2-4-9-23(31)32/h5-7,14,18-22,28-30H,1-4,8-13,15H2,(H,31,32)/t18-,19+,20+,21-,22+/m0/s1
AuxInfo	1/1/N:22,21,19,18,1,2,3,15,14,13,17,20,16,4,8,5,6,23,9,10,11,12,7,24,30,31,32,29,27,28,25,26/E:(25,26,27)(31,32)/F:22,21,19,18,1,2,3,15,14,13,17,20,16,4,8,5,6,23,9,10,11,12,7,24,30,31,32,29,27,28,26,25/E:(25,26,27)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s8s9;s8s10;s5;s7;s9;s10;s13;s14;s15;s16;s18;s19s21;s17s20;s6;d7;s7;s11;s12;s23;s24;s24;s24;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.349,-8.8695,0;7.6612,-4.1983,0;6.1192,-3.6958,0;6.7083,-2.886,0;6.7056,-4.5078,0;7.6584,-3.1981,0;1.7328,-.0038,0;1.0935,-8.2019,0;4.8163,-4.864,0;5.194,-2.0088,0;2.5981,-.505,0;1.8381,-7.5344,0;4.0717,-5.5316,0;4.3287,-1.5075,0;2.5826,-6.8668,0;3.3272,-6.1992,0;3.4634,-1.0063,0;0,3.0104,0;-.6014,-8.5585,0;.5549,-9.8481,0;7.4149,-6.1076,0;8.0242,-1.4867,0;3.9647,-.141,0;-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;8.1584,-4.1453,0;7.7653,-4.6873,0;5.7481,-3.3607,0;6.9127,-2.4297,0;6.2721,-4.7568,0;8.1557,-3.2499,0;1.9834,.4289,0;1.4822,-.4364,0;.7598,-7.8297,0;1.4273,-8.5742,0;5.15,-5.2363,0;4.4825,-4.4918,0;4.9434,-2.4414,0;5.4446,-1.5761,0;2.8487,-.0724,0;2.3475,-.9377,0;1.5043,-7.1621,0;2.1719,-7.9066,0;4.4055,-5.9039,0;3.7379,-5.1594,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.2488,-6.4945,0;2.9164,-7.239,0;3.661,-6.5715,0;2.9934,-5.8269,0;3.2128,-1.4389,0;.1826,-10.1819,0;7.1204,-6.5117,0;8.5,-1.3328,0;3.7153,.2924,0;
Duplicates	ChEBI193433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193433.sdf