CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48659_s0 (14075)

Formula C₂₄H₂₁F₃O₃

MW 414.43

InChIKey YUKWJJUIYSFQHR-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.72

logP 7.133

PSA 46.53

MR 109.362

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.91138

PM7_Total_Energy_ev -5514.75043

PM7_Electronic_Energy_ev -41325.32438

PM7_Dipole_Debye 4.83587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 418.57

PM7_COSMO_Volue_cubic_ang 491.2

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 3.223093248743117

OPENEYE_Name (2~{R})-2-[3-phenoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

SMILES c1ccc(cc1)Oc2cc(cc(c2)C(C(=O)O)CCC)c3ccc(cc3)C(F)(F)F

Canonical_SMILES CCC[C@H](c1cc(Oc2ccccc2)cc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O

InChI 1/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)/t22-/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,22,8,9,4,5,6,7,10,11,12,13,14,16,15,17,18,23,19,24,28,29,30,25,26,27/E:(4,5)(7,8)(9,10)(11,12)(25,26,27)(28,29)/F:20,21,1,2,3,22,8,9,4,5,6,7,10,11,12,13,14,16,15,17,18,23,19,24,28,29,30,26,25,27/E:(4,5)(7,8)(9,10)(11,12)(25,26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;d10s11s13;s6d7;s10d12;d8s9;d11s12;;;s20;s21;s16s19s22;s15;d19;s19;s17s18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.9901,3.8956,0;-4.1248,2.3918,0;-5.8614,3.3943,0;-4.9961,1.8905,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2566,4.8906,0;-2.389,3.388,0;-1.5215,4.8905,0;-4.1263,3.3918,0;-3.2595,3.8906,0;-5.8688,2.3892,0;-2.392,5.3931,0;0,2.0104,0;-1.5155,3.8854,0;-2.396,8.1431,0;.6055,7.1475,0;-.3945,7.146,0;-1.3945,7.1446,0;-2.3945,7.1431,0;-6.7355,1.8904,0;-3.2627,8.6419,0;-1.5307,8.6444,0;0,3.0104,0;-7.2343,2.7572,0;-6.2368,1.0237,0;-7.6023,1.3917,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9887,4.3956,0;-3.6918,2.1418,0;-6.2933,3.6462,0;-4.9953,1.3905,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6896,5.1406,0;-2.3905,2.888,0;-1.0892,5.1418,0;.6047,7.6475,0;.6062,6.6475,0;1.1055,7.1482,0;-.3938,6.646,0;-.3953,7.646,0;-1.3938,6.6446,0;-1.3953,7.6446,0;-2.8945,7.1424,0;-1.5314,9.1444,0;

Duplicates ChEBI48659_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48659_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48659_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48659_s0.sdf

Formula	C₂₄H₂₁F₃O₃
MW	414.43
InChIKey	YUKWJJUIYSFQHR-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.72
logP	7.133
PSA	46.53
MR	109.362
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.91138
PM7_Total_Energy_ev	-5514.75043
PM7_Electronic_Energy_ev	-41325.32438
PM7_Dipole_Debye	4.83587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	418.57
PM7_COSMO_Volue_cubic_ang	491.2
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	3.223093248743117
OPENEYE_Name	(2~{R})-2-[3-phenoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILES	c1ccc(cc1)Oc2cc(cc(c2)C(C(=O)O)CCC)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	CCC[C@H](c1cc(Oc2ccccc2)cc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
InChI	1/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H21F3O3/c1-2-6-22(23(28)29)18-13-17(16-9-11-19(12-10-16)24(25,26)27)14-21(15-18)30-20-7-4-3-5-8-20/h3-5,7-15,22H,2,6H2,1H3,(H,28,29)/t22-/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,22,8,9,4,5,6,7,10,11,12,13,14,16,15,17,18,23,19,24,28,29,30,25,26,27/E:(4,5)(7,8)(9,10)(11,12)(25,26,27)(28,29)/F:20,21,1,2,3,22,8,9,4,5,6,7,10,11,12,13,14,16,15,17,18,23,19,24,28,29,30,26,25,27/E:(4,5)(7,8)(9,10)(11,12)(25,26,27)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;d10s11s13;s6d7;s10d12;d8s9;d11s12;;;s20;s21;s16s19s22;s15;d19;s19;s17s18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.9901,3.8956,0;-4.1248,2.3918,0;-5.8614,3.3943,0;-4.9961,1.8905,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2566,4.8906,0;-2.389,3.388,0;-1.5215,4.8905,0;-4.1263,3.3918,0;-3.2595,3.8906,0;-5.8688,2.3892,0;-2.392,5.3931,0;0,2.0104,0;-1.5155,3.8854,0;-2.396,8.1431,0;.6055,7.1475,0;-.3945,7.146,0;-1.3945,7.1446,0;-2.3945,7.1431,0;-6.7355,1.8904,0;-3.2627,8.6419,0;-1.5307,8.6444,0;0,3.0104,0;-7.2343,2.7572,0;-6.2368,1.0237,0;-7.6023,1.3917,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.9887,4.3956,0;-3.6918,2.1418,0;-6.2933,3.6462,0;-4.9953,1.3905,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6896,5.1406,0;-2.3905,2.888,0;-1.0892,5.1418,0;.6047,7.6475,0;.6062,6.6475,0;1.1055,7.1482,0;-.3938,6.646,0;-.3953,7.646,0;-1.3938,6.6446,0;-1.3953,7.6446,0;-2.8945,7.1424,0;-1.5314,9.1444,0;
Duplicates	ChEBI48659_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48659_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48659_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48659_s0.sdf