CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11780_s0_t1 (9486)

Formula C₆H₁₀OS₂

MW 162.26

InChIKey MMTFXWIIILIGFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 4

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 0.83

logP 2.9686

PSA 61.58

MR 45.8765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.53713

PM7_Total_Energy_ev -1519.26387

PM7_Electronic_Energy_ev -6843.90576

PM7_Dipole_Debye 2.82313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 201.56

PM7_COSMO_Volue_cubic_ang 198.79

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.799

PM7_Global_Hardness_ev 3.8995

PM7_Global_Softness_ev 0.25644313373509425

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -0.974875

PM7_Electrophilicity_ev 2.6937392293883833

OPENEYE_Name (~{E})-1-[(~{R})-allylsulfanylsulfinyl]prop-1-ene

SMILES C=CCSS(=O)C=CC

Canonical_SMILES C=CCS[S@@](=O)/C=CC

InChI 1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3

InChI_3D 1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3/b6-4+/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:;d1;s2;s3;w4;;s5;s6d7s8;s1;s1;s2;s2;s2;s3;s4;s5;s5;s6;/rC:;5,1.7321,0;1,0,0;4.5,2.5981,0;1.5,.866,0;3.5,2.5981,0;3.5,.866,0;2,1.7321,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;5.433,1.9821,0;4.567,1.4821,0;5.25,1.299,0;1.25,-.433,0;4.75,3.0311,0;1.067,1.116,0;1.933,.616,0;3.25,3.0311,0;

Duplicates DB11780_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t1.sdf

Formula	C₆H₁₀OS₂
MW	162.26
InChIKey	MMTFXWIIILIGFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	4
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	0.83
logP	2.9686
PSA	61.58
MR	45.8765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.53713
PM7_Total_Energy_ev	-1519.26387
PM7_Electronic_Energy_ev	-6843.90576
PM7_Dipole_Debye	2.82313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	201.56
PM7_COSMO_Volue_cubic_ang	198.79
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.799
PM7_Global_Hardness_ev	3.8995
PM7_Global_Softness_ev	0.25644313373509425
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-0.974875
PM7_Electrophilicity_ev	2.6937392293883833
OPENEYE_Name	(~{E})-1-[(~{R})-allylsulfanylsulfinyl]prop-1-ene
SMILES	C=CCSS(=O)C=CC
Canonical_SMILES	C=CCS[S@@](=O)/C=CC
InChI	1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3
InChI_3D	1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4,6H,1,5H2,2H3/b6-4+/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:;d1;s2;s3;w4;;s5;s6d7s8;s1;s1;s2;s2;s2;s3;s4;s5;s5;s6;/rC:;5,1.7321,0;1,0,0;4.5,2.5981,0;1.5,.866,0;3.5,2.5981,0;3.5,.866,0;2,1.7321,0;3,1.7321,0;-.25,-.433,0;-.25,.433,0;5.433,1.9821,0;4.567,1.4821,0;5.25,1.299,0;1.25,-.433,0;4.75,3.0311,0;1.067,1.116,0;1.933,.616,0;3.25,3.0311,0;
Duplicates	DB11780_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t1.sdf