CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179662_s0_t1 (95624)

Formula C₆H₁₂OS₂

MW 164.28

InChIKey PQPRIQKDDOEUMO-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 -24.21845

PM7_Total_Energy_ev -1547.12367

PM7_Electronic_Energy_ev -7242.88525

PM7_Dipole_Debye 2.51903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 205.63

PM7_COSMO_Volue_cubic_ang 203.67

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -4.535

PM7_Electronigativity_ev 4.535

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 2.6312979785056294

OPENEYE_Name 1-[(~{R})-[(~{E})-prop-1-enyl]sulfinyl]sulfanylpropane

SMILES CC=CS(=O)SCCC

Canonical_SMILES CCCS[S@@](=O)/C=C/C

InChI 1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3

InChI_3D 1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4+/t9-/m1/s1

AuxInfo 1/0/N:3,1,5,2,6,4,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:s1;;w2;s3;s5;;s6;s4d7s8;s1;s1;s1;s2;s3;s3;s3;s4;s5;s5;s6;s6;/rC:;0,1,0;-1.7321,6,0;-.866,1.5,0;-1.7321,5,0;-1.7321,4,0;0,3,0;-1.7321,3,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;-1.2321,6,0;-2.2321,6,0;-1.7321,6.5,0;-1.299,1.25,0;-2.2321,5,0;-1.2321,5,0;-1.2321,4,0;-2.2321,4,0;

Duplicates ChEBI179662_s0_t1;ChEBI179664_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t1.sdf

Formula	C₆H₁₂OS₂
MW	164.28
InChIKey	PQPRIQKDDOEUMO-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	-24.21845
PM7_Total_Energy_ev	-1547.12367
PM7_Electronic_Energy_ev	-7242.88525
PM7_Dipole_Debye	2.51903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	205.63
PM7_COSMO_Volue_cubic_ang	203.67
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-4.535
PM7_Electronigativity_ev	4.535
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	2.6312979785056294
OPENEYE_Name	1-[(~{R})-[(~{E})-prop-1-enyl]sulfinyl]sulfanylpropane
SMILES	CC=CS(=O)SCCC
Canonical_SMILES	CCCS[S@@](=O)/C=C/C
InChI	1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3
InChI_3D	1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4+/t9-/m1/s1
AuxInfo	1/0/N:3,1,5,2,6,4,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:s1;;w2;s3;s5;;s6;s4d7s8;s1;s1;s1;s2;s3;s3;s3;s4;s5;s5;s6;s6;/rC:;0,1,0;-1.7321,6,0;-.866,1.5,0;-1.7321,5,0;-1.7321,4,0;0,3,0;-1.7321,3,0;-.866,2.5,0;.5,0,0;0,-.5,0;-.5,0,0;.433,1.25,0;-1.2321,6,0;-2.2321,6,0;-1.7321,6.5,0;-1.299,1.25,0;-2.2321,5,0;-1.2321,5,0;-1.2321,4,0;-2.2321,4,0;
Duplicates	ChEBI179662_s0_t1;ChEBI179664_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t1.sdf