CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI540 (142)

Formula C₄H₈S₂

MW 120.23

InChIKey LOZWAPSEEHRYPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

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 0.82

logP 1.4664

PSA 50.6

MR 34.41

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.48219

PM7_Total_Energy_ev -953.15394

PM7_Electronic_Energy_ev -4037.10384

PM7_Dipole_Debye 0.00386

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.077

PM7_COSMO_Area_square_ang 142.24

PM7_COSMO_Volue_cubic_ang 142.23

PM7_Electron_Affinity_ev 0.077

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.2136939372659175

OPENEYE_Name 1,4-dithiane

SMILES C1CSCCS1

Canonical_SMILES S1CCSCC1

InChI 1/C4H8S2/c1-2-6-4-3-5-1/h1-4H2

InChI_3D 1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:14nCCCCSSHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;

Duplicates ChEBI540

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI540.sdf

Formula	C₄H₈S₂
MW	120.23
InChIKey	LOZWAPSEEHRYPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
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	0.82
logP	1.4664
PSA	50.6
MR	34.41
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.48219
PM7_Total_Energy_ev	-953.15394
PM7_Electronic_Energy_ev	-4037.10384
PM7_Dipole_Debye	0.00386
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.077
PM7_COSMO_Area_square_ang	142.24
PM7_COSMO_Volue_cubic_ang	142.23
PM7_Electron_Affinity_ev	0.077
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.2136939372659175
OPENEYE_Name	1,4-dithiane
SMILES	C1CSCCS1
Canonical_SMILES	S1CCSCC1
InChI	1/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
InChI_3D	1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3,4)(5,6)/rA:14nCCCCSSHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;
Duplicates	ChEBI540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI540.sdf