CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179665_s0 (95626)

Formula C₆H₁₂OS₂

MW 164.28

InChIKey XLVMWOFYTFNDKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

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 1.01

logP 3.1926

PSA 61.58

MR 46.3505

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.22821

PM7_Total_Energy_ev -1547.08114

PM7_Electronic_Energy_ev -7256.144

PM7_Dipole_Debye 3.25256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 203.49

PM7_COSMO_Volue_cubic_ang 201.99

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.6304759763617676

OPENEYE_Name 1-[(~{R})-[(~{Z})-prop-1-enyl]sulfanylsulfinyl]propane

SMILES C(=CSS(=O)CCC)C

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

InChI 1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3

InChI_3D 1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3-/t9-/m1/s1

AuxInfo 1/0/N:3,4,1,5,2,6,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:w1;s1;;s4;s5;;s2;s6d7s8;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-5,-1.7321,0;-4,-1.7321,0;-3,-1.7321,0;-1.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-5,-2.2321,0;-5,-1.2321,0;-5.5,-1.7321,0;-4,-1.2321,0;-4,-2.2321,0;-3,-1.2321,0;-3,-2.2321,0;

Duplicates ChEBI179665_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179665_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179665_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179665_s0.sdf

Formula	C₆H₁₂OS₂
MW	164.28
InChIKey	XLVMWOFYTFNDKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
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	1.01
logP	3.1926
PSA	61.58
MR	46.3505
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.22821
PM7_Total_Energy_ev	-1547.08114
PM7_Electronic_Energy_ev	-7256.144
PM7_Dipole_Debye	3.25256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	203.49
PM7_COSMO_Volue_cubic_ang	201.99
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.6304759763617676
OPENEYE_Name	1-[(~{R})-[(~{Z})-prop-1-enyl]sulfanylsulfinyl]propane
SMILES	C(=CSS(=O)CCC)C
Canonical_SMILES	CCC[S@](=O)S/C=CC
InChI	1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3
InChI_3D	1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3-/t9-/m1/s1
AuxInfo	1/0/N:3,4,1,5,2,6,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:w1;s1;;s4;s5;;s2;s6d7s8;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-.5,.866,0;-5,-1.7321,0;-4,-1.7321,0;-3,-1.7321,0;-1.5,-2.5981,0;-1.5,-.866,0;-2,-1.7321,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-5,-2.2321,0;-5,-1.2321,0;-5.5,-1.7321,0;-4,-1.2321,0;-4,-2.2321,0;-3,-1.2321,0;-3,-2.2321,0;
Duplicates	ChEBI179665_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179665_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179665_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179665_s0.sdf