CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08612 (8227)

Formula C₁₁H₁₉F₃OS

MW 256.33

InChIKey WMQHRXUKAYSPPK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.2115

PSA 42.37

MR 62.973

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.89276

PM7_Total_Energy_ev -3477.92345

PM7_Electronic_Energy_ev -18505.65815

PM7_Dipole_Debye 4.41884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 301.92

PM7_COSMO_Volue_cubic_ang 315.42

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.15079701120797

OPENEYE_Name 1,1,1-trifluoro-3-octylsulfanyl-propan-2-one

SMILES C(=O)(CSCCCCCCCC)C(F)(F)F

Canonical_SMILES CCCCCCCCSCC(=O)C(F)(F)F

InChI 1/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

InChI_3D 1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3

AuxInfo 1/0/N:2,4,5,6,7,8,9,10,3,1,11,13,14,15,12,16/E:(12,13,14)/rA:35nCCCCCCCCCCCOFFFSHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s1;d1;s11;s11;s11;s3s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;-1,-1.7321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;

Duplicates DB08612

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08612.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08612.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08612.sdf

Formula	C₁₁H₁₉F₃OS
MW	256.33
InChIKey	WMQHRXUKAYSPPK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.2115
PSA	42.37
MR	62.973
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.89276
PM7_Total_Energy_ev	-3477.92345
PM7_Electronic_Energy_ev	-18505.65815
PM7_Dipole_Debye	4.41884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	301.92
PM7_COSMO_Volue_cubic_ang	315.42
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.15079701120797
OPENEYE_Name	1,1,1-trifluoro-3-octylsulfanyl-propan-2-one
SMILES	C(=O)(CSCCCCCCCC)C(F)(F)F
Canonical_SMILES	CCCCCCCCSCC(=O)C(F)(F)F
InChI	1/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
InChI_3D	1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
AuxInfo	1/0/N:2,4,5,6,7,8,9,10,3,1,11,13,14,15,12,16/E:(12,13,14)/rA:35nCCCCCCCCCCCOFFFSHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s9;s1;d1;s11;s11;s11;s3s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-5,-8.6603,0;-.5,-.866,0;-4.5,-7.7942,0;-4,-6.9282,0;-3.5,-6.0622,0;-3,-5.1962,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-.5,.866,0;1,0,0;-1.366,.366,0;.366,1.366,0;-1,1.7321,0;-1,-1.7321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-5.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;
Duplicates	DB08612
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08612.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08612.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08612.sdf