CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108486_s0 (9085)

Formula C₁₀H₉F₃O₂S

MW 250.24

InChIKey JPCNXELPHBUJKF-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.277

PSA 76.1

MR 55.4038

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.22249

PM7_Total_Energy_ev -3514.32977

PM7_Electronic_Energy_ev -18039.42798

PM7_Dipole_Debye 3.39398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.859

PM7_COSMO_Area_square_ang 244.43

PM7_COSMO_Volue_cubic_ang 267.36

PM7_Electron_Affinity_ev 0.859

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 3.072967710659302

OPENEYE_Name (2~{S})-2-(sulfanylmethyl)-3-(3,4,5-trifluorophenyl)propanoic acid

SMILES c1c(cc(c(c1F)F)F)CC(C(=O)O)CS

Canonical_SMILES SC[C@H](C(=O)O)Cc1cc(F)c(c(c1)F)F

InChI 1/C10H9F3O2S/c11-7-2-5(3-8(12)9(7)13)1-6(4-16)10(14)15/h2-3,6,16H,1,4H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H9F3O2S/c11-7-2-5(3-8(12)9(7)13)1-6(4-16)10(14)15/h2-3,6,16H,1,4H2,(H,14,15)/t6-/m1/s1

AuxInfo 1/1/N:8,1,2,9,3,10,4,5,6,7,13,14,15,11,12,16/E:(2,3)(7,8)(11,12)(14,15)/F:8,1,2,9,3,10,4,5,6,7,13,14,15,12,11,16/E:(2,3)(7,8)(11,12)/rA:25cCCCCCCCCCCOOFFFSHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;s7s8s9;d7;s7;s4;s5;s6;s9;s1;s2;s8;s8;s9;s9;s10;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;0,-1,0;0,-3,0;0,-2,0;-1.5,-1.134,0;-1.5,-2.866,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;

Duplicates CHEMBL108486_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108486_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108486_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108486_s0.sdf

Formula	C₁₀H₉F₃O₂S
MW	250.24
InChIKey	JPCNXELPHBUJKF-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.277
PSA	76.1
MR	55.4038
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.22249
PM7_Total_Energy_ev	-3514.32977
PM7_Electronic_Energy_ev	-18039.42798
PM7_Dipole_Debye	3.39398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.859
PM7_COSMO_Area_square_ang	244.43
PM7_COSMO_Volue_cubic_ang	267.36
PM7_Electron_Affinity_ev	0.859
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	3.072967710659302
OPENEYE_Name	(2~{S})-2-(sulfanylmethyl)-3-(3,4,5-trifluorophenyl)propanoic acid
SMILES	c1c(cc(c(c1F)F)F)CC(C(=O)O)CS
Canonical_SMILES	SC[C@H](C(=O)O)Cc1cc(F)c(c(c1)F)F
InChI	1/C10H9F3O2S/c11-7-2-5(3-8(12)9(7)13)1-6(4-16)10(14)15/h2-3,6,16H,1,4H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H9F3O2S/c11-7-2-5(3-8(12)9(7)13)1-6(4-16)10(14)15/h2-3,6,16H,1,4H2,(H,14,15)/t6-/m1/s1
AuxInfo	1/1/N:8,1,2,9,3,10,4,5,6,7,13,14,15,11,12,16/E:(2,3)(7,8)(11,12)(14,15)/F:8,1,2,9,3,10,4,5,6,7,13,14,15,12,11,16/E:(2,3)(7,8)(11,12)/rA:25cCCCCCCCCCCOOFFFSHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3;;s7s8s9;d7;s7;s4;s5;s6;s9;s1;s2;s8;s8;s9;s9;s10;s12;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,-2,0;0,-1,0;0,-3,0;0,-2,0;-1.5,-1.134,0;-1.5,-2.866,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-4,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;
Duplicates	CHEMBL108486_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108486_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108486_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108486_s0.sdf