CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179662_s0_t0 (95623)

Formula C₆H₁₂OS₂

MW 164.28

InChIKey WIZBTKYLPUKXNY-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 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 1.27

logP 2.845

PSA 61.58

MR 46.3505

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.51418

PM7_Total_Energy_ev -1546.8744

PM7_Electronic_Energy_ev -7263.32648

PM7_Dipole_Debye 2.57624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.77

PM7_COSMO_Area_square_ang 205.56

PM7_COSMO_Volue_cubic_ang 204.29

PM7_Electron_Affinity_ev 0.77

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -4.68

PM7_Electronigativity_ev 4.68

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 2.8008184143222508

OPENEYE_Name 1-[(~{R})-allylsulfinyl]sulfanylpropane

SMILES C=CCS(=O)SCCC

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

InChI 1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3

InChI_3D 1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:3,1,5,2,6,4,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:d1;;s2;s3;s5;;s6;s4d7s8;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;3,5.1962,0;1.5,.866,0;2.5,4.3301,0;2,3.4641,0;3,1.7321,0;1.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.567,5.4462,0;3.25,5.6292,0;3.433,4.9462,0;1.067,1.116,0;1.933,.616,0;2.933,4.0801,0;2.067,4.5801,0;2.433,3.2141,0;1.567,3.7141,0;

Duplicates ChEBI179662_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t0.sdf

Formula	C₆H₁₂OS₂
MW	164.28
InChIKey	WIZBTKYLPUKXNY-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	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	1.27
logP	2.845
PSA	61.58
MR	46.3505
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.51418
PM7_Total_Energy_ev	-1546.8744
PM7_Electronic_Energy_ev	-7263.32648
PM7_Dipole_Debye	2.57624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.77
PM7_COSMO_Area_square_ang	205.56
PM7_COSMO_Volue_cubic_ang	204.29
PM7_Electron_Affinity_ev	0.77
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-4.68
PM7_Electronigativity_ev	4.68
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	2.8008184143222508
OPENEYE_Name	1-[(~{R})-allylsulfinyl]sulfanylpropane
SMILES	C=CCS(=O)SCCC
Canonical_SMILES	CCCS[S@@](=O)CC=C
InChI	1/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3
InChI_3D	1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4H,2-3,5-6H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:3,1,5,2,6,4,7,8,9/rA:21cCCCCCCOSSHHHHHHHHHHHH/rB:d1;;s2;s3;s5;;s6;s4d7s8;s1;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;3,5.1962,0;1.5,.866,0;2.5,4.3301,0;2,3.4641,0;3,1.7321,0;1.5,2.5981,0;2,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.567,5.4462,0;3.25,5.6292,0;3.433,4.9462,0;1.067,1.116,0;1.933,.616,0;2.933,4.0801,0;2.067,4.5801,0;2.433,3.2141,0;1.567,3.7141,0;
Duplicates	ChEBI179662_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179662_s0_t0.sdf