CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48665_s0 (14077)

Formula C₂₇H₂₇F₃O₃

MW 456.51

InChIKey FPNCIWGMSIVXLX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.92

logP 7.3982

PSA 35.53

MR 122.952

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.13407

PM7_Total_Energy_ev -5964.35844

PM7_Electronic_Energy_ev -47710.5434

PM7_Dipole_Debye 3.72522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 490.14

PM7_COSMO_Volue_cubic_ang 549.98

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 3.0926259750390015

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

SMILES c1ccc(cc1)COc2cc(cc(c2)C(C(=O)OCC)CCC)c3ccc(cc3)C(F)(F)F

Canonical_SMILES CCC[C@@H](c1cc(OCc2ccccc2)cc(c1)c1ccc(cc1)C(F)(F)F)C(=O)OCC

InChI 1/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3

InChI_3D 1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3/t25-/m0/s1

AuxInfo 1/0/N:20,21,23,25,1,2,3,24,6,7,4,5,8,9,10,11,12,22,15,13,14,17,16,18,26,19,27,31,32,33,28,30,29/E:(6,7)(9,10)(11,12)(13,14)(28,29,30)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s11s13;d6s7;s8d9;s10d12;d11s12;;;;s15;s20;s23;s21;s17s19s24;s16;d19;s18s22;s19s25;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,4.5206,0;-3.4753,3.0168,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2119,4.0193,0;-4.3465,2.5155,0;-2.6071,5.5156,0;-1.7395,4.013,0;-.872,5.5155,0;-3.4767,4.0168,0;-2.61,4.5156,0;0,2.0104,0;-5.2192,3.0142,0;-1.7425,6.0181,0;-.866,4.5104,0;-1.7454,8.0181,0;-4.7439,7.0138,0;-.883,10.5194,0;0,3.0104,0;-3.7439,7.0152,0;-2.7439,7.0167,0;-.8815,9.5194,0;-1.7439,7.0181,0;-6.086,2.5154,0;-2.6121,8.5169,0;0,4.0104,0;-.8801,8.5194,0;-6.5847,3.3822,0;-5.5873,1.6487,0;-6.9527,2.0167,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3392,5.0206,0;-3.0423,2.7668,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6438,4.2712,0;-4.3458,2.0155,0;-3.0401,5.7656,0;-1.7409,3.513,0;-.4397,5.7668,0;-4.7447,7.5138,0;-4.7432,6.5138,0;-5.2439,7.013,0;-.383,10.5201,0;-1.383,10.5187,0;-.8837,11.0194,0;.5,3.0104,0;-.5,3.0104,0;-3.7432,6.5152,0;-3.7447,7.5152,0;-2.7432,6.5167,0;-2.7447,7.5167,0;-1.3815,9.5187,0;-.3815,9.5201,0;-1.2439,7.0189,0;

Duplicates ChEBI48665_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48665_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48665_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48665_s0.sdf

Formula	C₂₇H₂₇F₃O₃
MW	456.51
InChIKey	FPNCIWGMSIVXLX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.92
logP	7.3982
PSA	35.53
MR	122.952
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.13407
PM7_Total_Energy_ev	-5964.35844
PM7_Electronic_Energy_ev	-47710.5434
PM7_Dipole_Debye	3.72522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	490.14
PM7_COSMO_Volue_cubic_ang	549.98
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	3.0926259750390015
OPENEYE_Name	ethyl (2~{S})-2-[3-benzyloxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
SMILES	c1ccc(cc1)COc2cc(cc(c2)C(C(=O)OCC)CCC)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	CCC[C@@H](c1cc(OCc2ccccc2)cc(c1)c1ccc(cc1)C(F)(F)F)C(=O)OCC
InChI	1/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3
InChI_3D	1S/C27H27F3O3/c1-3-8-25(26(31)32-4-2)22-15-21(20-11-13-23(14-12-20)27(28,29)30)16-24(17-22)33-18-19-9-6-5-7-10-19/h5-7,9-17,25H,3-4,8,18H2,1-2H3/t25-/m0/s1
AuxInfo	1/0/N:20,21,23,25,1,2,3,24,6,7,4,5,8,9,10,11,12,22,15,13,14,17,16,18,26,19,27,31,32,33,28,30,29/E:(6,7)(9,10)(11,12)(13,14)(28,29,30)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;s4d5;d10s11s13;d6s7;s8d9;s10d12;d11s12;;;;s15;s20;s23;s21;s17s19s24;s16;d19;s18s22;s19s25;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,4.5206,0;-3.4753,3.0168,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2119,4.0193,0;-4.3465,2.5155,0;-2.6071,5.5156,0;-1.7395,4.013,0;-.872,5.5155,0;-3.4767,4.0168,0;-2.61,4.5156,0;0,2.0104,0;-5.2192,3.0142,0;-1.7425,6.0181,0;-.866,4.5104,0;-1.7454,8.0181,0;-4.7439,7.0138,0;-.883,10.5194,0;0,3.0104,0;-3.7439,7.0152,0;-2.7439,7.0167,0;-.8815,9.5194,0;-1.7439,7.0181,0;-6.086,2.5154,0;-2.6121,8.5169,0;0,4.0104,0;-.8801,8.5194,0;-6.5847,3.3822,0;-5.5873,1.6487,0;-6.9527,2.0167,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3392,5.0206,0;-3.0423,2.7668,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6438,4.2712,0;-4.3458,2.0155,0;-3.0401,5.7656,0;-1.7409,3.513,0;-.4397,5.7668,0;-4.7447,7.5138,0;-4.7432,6.5138,0;-5.2439,7.013,0;-.383,10.5201,0;-1.383,10.5187,0;-.8837,11.0194,0;.5,3.0104,0;-.5,3.0104,0;-3.7432,6.5152,0;-3.7447,7.5152,0;-2.7432,6.5167,0;-2.7447,7.5167,0;-1.3815,9.5187,0;-.3815,9.5201,0;-1.2439,7.0189,0;
Duplicates	ChEBI48665_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48665_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48665_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48665_s0.sdf