CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108756_s0 (9377)

Formula C₁₀H₇F₅O₂S

MW 286.22

InChIKey YJDJAWBTSBMOMR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

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 2.37

logP 2.5552

PSA 76.1

MR 55.3198

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.86656

PM7_Total_Energy_ev -4418.16817

PM7_Electronic_Energy_ev -23088.46078

PM7_Dipole_Debye 2.89038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -1.377

PM7_COSMO_Area_square_ang 252.84

PM7_COSMO_Volue_cubic_ang 281.72

PM7_Electron_Affinity_ev 1.377

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.364

PM7_Electronigativity_ev 5.364

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.608288939051919

OPENEYE_Name (2~{S})-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-sulfanyl-propanoic acid

SMILES c1(c(c(c(c(c1F)F)F)F)F)CC(C(=O)O)CS

Canonical_SMILES SC[C@H](C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F

InChI 1/C10H7F5O2S/c11-5-4(1-3(2-18)10(16)17)6(12)8(14)9(15)7(5)13/h3,18H,1-2H2,(H,16,17)/f/h16H

InChI_3D 1S/C10H7F5O2S/c11-5-4(1-3(2-18)10(16)17)6(12)8(14)9(15)7(5)13/h3,18H,1-2H2,(H,16,17)/t3-/m1/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,5,6,7,13,14,15,16,17,11,12,18/E:(5,6)(7,8)(11,12)(13,14)(16,17)/F:8,9,10,1,2,3,4,5,6,7,13,14,15,16,17,12,11,18/E:(5,6)(7,8)(11,12)(13,14)/rA:25cCCCCCCCCCCOOFFFFFSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s1;;s7s8s9;d7;s7;s2;s3;s4;s5;s6;s9;s8;s8;s9;s9;s10;s12;s18;/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;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-4,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;

Duplicates CHEMBL108756_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108756_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108756_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108756_s0.sdf

Formula	C₁₀H₇F₅O₂S
MW	286.22
InChIKey	YJDJAWBTSBMOMR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
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	2.37
logP	2.5552
PSA	76.1
MR	55.3198
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.86656
PM7_Total_Energy_ev	-4418.16817
PM7_Electronic_Energy_ev	-23088.46078
PM7_Dipole_Debye	2.89038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-1.377
PM7_COSMO_Area_square_ang	252.84
PM7_COSMO_Volue_cubic_ang	281.72
PM7_Electron_Affinity_ev	1.377
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.364
PM7_Electronigativity_ev	5.364
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.608288939051919
OPENEYE_Name	(2~{S})-2-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-sulfanyl-propanoic acid
SMILES	c1(c(c(c(c(c1F)F)F)F)F)CC(C(=O)O)CS
Canonical_SMILES	SC[C@H](C(=O)O)Cc1c(F)c(F)c(c(c1F)F)F
InChI	1/C10H7F5O2S/c11-5-4(1-3(2-18)10(16)17)6(12)8(14)9(15)7(5)13/h3,18H,1-2H2,(H,16,17)/f/h16H
InChI_3D	1S/C10H7F5O2S/c11-5-4(1-3(2-18)10(16)17)6(12)8(14)9(15)7(5)13/h3,18H,1-2H2,(H,16,17)/t3-/m1/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,5,6,7,13,14,15,16,17,11,12,18/E:(5,6)(7,8)(11,12)(13,14)(16,17)/F:8,9,10,1,2,3,4,5,6,7,13,14,15,16,17,12,11,18/E:(5,6)(7,8)(11,12)(13,14)/rA:25cCCCCCCCCCCOOFFFFFSHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s1;;s7s8s9;d7;s7;s2;s3;s4;s5;s6;s9;s8;s8;s9;s9;s10;s12;s18;/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;-1.7328,-.0038,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-4,0;.5,-1,0;-.5,-1,0;.5,-3,0;-.5,-3,0;.5,-2,0;-2,-2.866,0;.433,-4.25,0;
Duplicates	CHEMBL108756_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108756_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108756_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108756_s0.sdf