CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193960 (107297)

Formula C₅H₁₀S₂

MW 134.25

InChIKey LFHJFWOMFQJUBC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 2.5501

PSA 50.6

MR 39.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.86439

PM7_Total_Energy_ev -1103.38201

PM7_Electronic_Energy_ev -5259.4704

PM7_Dipole_Debye 3.82365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 158.24

PM7_COSMO_Volue_cubic_ang 165.07

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 7.238

PM7_Global_Hardness_ev 3.619

PM7_Global_Softness_ev 0.27631942525559544

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -0.90475

PM7_Electrophilicity_ev 2.730991434097817

OPENEYE_Name 3,3-dimethyldithiolane

SMILES C1CSSC1(C)C

Canonical_SMILES CC1(C)CCSS1

InChI 1/C5H10S2/c1-5(2)3-4-6-7-5/h3-4H2,1-2H3

InChI_3D 1S/C5H10S2/c1-5(2)3-4-6-7-5/h3-4H2,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7/E:(1,2)/rA:17nCCCCCSSHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s3s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;

Duplicates ChEBI193960

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193960.sdf

Formula	C₅H₁₀S₂
MW	134.25
InChIKey	LFHJFWOMFQJUBC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	2.5501
PSA	50.6
MR	39.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.86439
PM7_Total_Energy_ev	-1103.38201
PM7_Electronic_Energy_ev	-5259.4704
PM7_Dipole_Debye	3.82365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	158.24
PM7_COSMO_Volue_cubic_ang	165.07
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	7.238
PM7_Global_Hardness_ev	3.619
PM7_Global_Softness_ev	0.27631942525559544
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-0.90475
PM7_Electrophilicity_ev	2.730991434097817
OPENEYE_Name	3,3-dimethyldithiolane
SMILES	C1CSSC1(C)C
Canonical_SMILES	CC1(C)CCSS1
InChI	1/C5H10S2/c1-5(2)3-4-6-7-5/h3-4H2,1-2H3
InChI_3D	1S/C5H10S2/c1-5(2)3-4-6-7-5/h3-4H2,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7/E:(1,2)/rA:17nCCCCCSSHHHHHHHHHH/rB:s1;s1;s3;s3;s2;s3s6;s1;s1;s2;s2;s4;s4;s4;s5;s5;s5;/rC:;1.0015,0,0;-.3065,.9518,0;-1.9056,.241,0;-.8077,1.8171,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.2404,1.5665,0;-.3751,2.0677,0;-1.0583,2.2498,0;
Duplicates	ChEBI193960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193960.sdf