CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11780_s0_t0 (9485)

Formula C₆H₁₀OS₂

MW 162.26

InChIKey JDLKFOPOAOFWQN-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 2

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 1.1

logP 2.621

PSA 61.58

MR 45.8765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.20156

PM7_Total_Energy_ev -1519.01636

PM7_Electronic_Energy_ev -6863.18167

PM7_Dipole_Debye 2.63326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 201.58

PM7_COSMO_Volue_cubic_ang 201.56

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.8658953846153845

OPENEYE_Name 3-[(~{R})-allylsulfinyl]sulfanylprop-1-ene

SMILES C=CCSS(=O)CC=C

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

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:;d1;d2;s3;s4;;s5;s6d7s8;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;2,5.1962,0;1,0,0;2.5,4.3301,0;1.5,.866,0;2,3.4641,0;.5,2.5981,0;2,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;2.25,5.6292,0;1.5,5.1962,0;1.25,-.433,0;3,4.3301,0;1.067,1.116,0;1.933,.616,0;1.567,3.7141,0;2.433,3.2141,0;

Duplicates DB11780_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t0.sdf

Formula	C₆H₁₀OS₂
MW	162.26
InChIKey	JDLKFOPOAOFWQN-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	2
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	1.1
logP	2.621
PSA	61.58
MR	45.8765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.20156
PM7_Total_Energy_ev	-1519.01636
PM7_Electronic_Energy_ev	-6863.18167
PM7_Dipole_Debye	2.63326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	201.58
PM7_COSMO_Volue_cubic_ang	201.56
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.8658953846153845
OPENEYE_Name	3-[(~{R})-allylsulfinyl]sulfanylprop-1-ene
SMILES	C=CCSS(=O)CC=C
Canonical_SMILES	C=CCS[S@@](=O)CC=C
InChI	1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
InChI_3D	1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:19cCCCCCCOSSHHHHHHHHHH/rB:;d1;d2;s3;s4;;s5;s6d7s8;s1;s1;s2;s2;s3;s4;s5;s5;s6;s6;/rC:;2,5.1962,0;1,0,0;2.5,4.3301,0;1.5,.866,0;2,3.4641,0;.5,2.5981,0;2,1.7321,0;1.5,2.5981,0;-.25,-.433,0;-.25,.433,0;2.25,5.6292,0;1.5,5.1962,0;1.25,-.433,0;3,4.3301,0;1.067,1.116,0;1.933,.616,0;1.567,3.7141,0;2.433,3.2141,0;
Duplicates	DB11780_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11780_s0_t0.sdf