CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13348 (11088)

Formula C₁₄H₃₀O₂S₂

MW 294.51

InChIKey WRCITXQNXAIKLR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 17

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.5582

PSA 91.06

MR 86.9176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.36393

PM7_Total_Energy_ev -3069.73716

PM7_Electronic_Energy_ev -20320.31944

PM7_Dipole_Debye 3.64713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev 0.293

PM7_COSMO_Area_square_ang 378.57

PM7_COSMO_Volue_cubic_ang 399.56

PM7_Electron_Affinity_ev -0.293

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.034

PM7_Electronigativity_ev 4.034

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 1.8804201525306217

OPENEYE_Name 2-[10-(2-hydroxyethylsulfanyl)decylsulfanyl]ethanol

SMILES C(CCCCCSCCO)CCCCSCCO

Canonical_SMILES OCCSCCCCCCCCCCSCCO

InChI 1/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2

InChI_3D 1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48nCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;;;s7;s8;s9;s10;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-7,0,0;8,0,0;-4,0,0;5,0,0;-6,0,0;7,0,0;-8,0,0;9,0,0;-5,0,0;6,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-7,-.5,0;-7,.5,0;8,.5,0;8,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-6,.5,0;-6,-.5,0;7,-.5,0;7,.5,0;-8.25,-.433,0;9.25,.433,0;

Duplicates DB13348

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13348.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13348.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13348.sdf

Formula	C₁₄H₃₀O₂S₂
MW	294.51
InChIKey	WRCITXQNXAIKLR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	17
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.5582
PSA	91.06
MR	86.9176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.36393
PM7_Total_Energy_ev	-3069.73716
PM7_Electronic_Energy_ev	-20320.31944
PM7_Dipole_Debye	3.64713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	0.293
PM7_COSMO_Area_square_ang	378.57
PM7_COSMO_Volue_cubic_ang	399.56
PM7_Electron_Affinity_ev	-0.293
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.034
PM7_Electronigativity_ev	4.034
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	1.8804201525306217
OPENEYE_Name	2-[10-(2-hydroxyethylsulfanyl)decylsulfanyl]ethanol
SMILES	C(CCCCCSCCO)CCCCSCCO
Canonical_SMILES	OCCSCCCCCCCCCCSCCO
InChI	1/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2
InChI_3D	1S/C14H30O2S2/c15-9-13-17-11-7-5-3-1-2-4-6-8-12-18-14-10-16/h15-16H,1-14H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:48nCCCCCCCCCCCCCCOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;;;s7;s8;s9;s10;s9;s10;s11s13;s12s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-7,0,0;8,0,0;-4,0,0;5,0,0;-6,0,0;7,0,0;-8,0,0;9,0,0;-5,0,0;6,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-7,-.5,0;-7,.5,0;8,.5,0;8,-.5,0;-4,-.5,0;-4,.5,0;5,.5,0;5,-.5,0;-6,.5,0;-6,-.5,0;7,-.5,0;7,.5,0;-8.25,-.433,0;9.25,.433,0;
Duplicates	DB13348
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13348.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13348.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13348.sdf