CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48667_s0 (14078)

Formula C₂₀H₂₁F₃O₃

MW 366.38

InChIKey DGINQAZHBVGROK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 48

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 5.48

logP 5.5248

PSA 46.53

MR 93.996

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.81667

PM7_Total_Energy_ev -5024.18996

PM7_Electronic_Energy_ev -35118.10498

PM7_Dipole_Debye 3.97009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 387.46

PM7_COSMO_Volue_cubic_ang 431.25

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 3.227505024092138

OPENEYE_Name ethyl (2~{S})-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate

SMILES c1cc(ccc1c2cc(cc(c2)O)C(C(=O)OCC)CCC)C(F)(F)F

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

InChI 1/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3

InChI_3D 1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:14,15,16,18,17,1,2,3,4,5,6,7,8,9,11,10,12,19,13,20,24,25,26,22,21,23/E:(6,7)(8,9)(21,22,23)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;;;;s14;s16;s15;s11s13s17;s10;d13;s12;s13s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;-3.2552,-3.8694,0;-.8953,-5.9743,0;-5.8547,-4.3618,0;-1.3928,-5.1068,0;-1.8903,-4.2394,0;-4.9873,-3.8644,0;-2.3878,-3.3719,0;0,3.0104,0;-3.2581,-4.8694,0;1.7396,-3.0103,0;-4.1198,-3.3669,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-1.329,-6.2231,0;-.4616,-5.7256,0;-.6466,-6.408,0;-6.1035,-3.9281,0;-5.606,-4.7956,0;-6.2885,-4.6106,0;-.9591,-4.8581,0;-1.8265,-5.3556,0;-1.4565,-3.9906,0;-2.324,-4.4881,0;-4.7385,-4.2981,0;-5.236,-3.4306,0;-2.6365,-2.9382,0;2.1729,-2.7609,0;

Duplicates ChEBI48667_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48667_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48667_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48667_s0.sdf

Formula	C₂₀H₂₁F₃O₃
MW	366.38
InChIKey	DGINQAZHBVGROK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	48
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	5.48
logP	5.5248
PSA	46.53
MR	93.996
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.81667
PM7_Total_Energy_ev	-5024.18996
PM7_Electronic_Energy_ev	-35118.10498
PM7_Dipole_Debye	3.97009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	387.46
PM7_COSMO_Volue_cubic_ang	431.25
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	3.227505024092138
OPENEYE_Name	ethyl (2~{S})-2-[3-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(C(=O)OCC)CCC)C(F)(F)F
Canonical_SMILES	CCC[C@@H](c1cc(O)cc(c1)c1ccc(cc1)C(F)(F)F)C(=O)OCC
InChI	1/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3
InChI_3D	1S/C20H21F3O3/c1-3-5-18(19(25)26-4-2)15-10-14(11-17(24)12-15)13-6-8-16(9-7-13)20(21,22)23/h6-12,18,24H,3-5H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:14,15,16,18,17,1,2,3,4,5,6,7,8,9,11,10,12,19,13,20,24,25,26,22,21,23/E:(6,7)(8,9)(21,22,23)/rA:47cCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;;;;s14;s16;s15;s11s13s17;s10;d13;s12;s13s18;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;-3.2552,-3.8694,0;-.8953,-5.9743,0;-5.8547,-4.3618,0;-1.3928,-5.1068,0;-1.8903,-4.2394,0;-4.9873,-3.8644,0;-2.3878,-3.3719,0;0,3.0104,0;-3.2581,-4.8694,0;1.7396,-3.0103,0;-4.1198,-3.3669,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-1.329,-6.2231,0;-.4616,-5.7256,0;-.6466,-6.408,0;-6.1035,-3.9281,0;-5.606,-4.7956,0;-6.2885,-4.6106,0;-.9591,-4.8581,0;-1.8265,-5.3556,0;-1.4565,-3.9906,0;-2.324,-4.4881,0;-4.7385,-4.2981,0;-5.236,-3.4306,0;-2.6365,-2.9382,0;2.1729,-2.7609,0;
Duplicates	ChEBI48667_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48667_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48667_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48667_s0.sdf