CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39196 (12676)

Formula C₃H₆S₃

MW 138.26

InChIKey LORRLQMLLQLPSJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 12

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 2.39

logP 2.0721

PSA 75.9

MR 37.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.48085

PM7_Total_Energy_ev -979.57365

PM7_Electronic_Energy_ev -3909.30579

PM7_Dipole_Debye 2.69647

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.254

PM7_COSMO_Area_square_ang 145.67

PM7_COSMO_Volue_cubic_ang 148.38

PM7_Electron_Affinity_ev 0.254

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -4.4375

PM7_Electronigativity_ev 4.4375

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 2.353460768495279

OPENEYE_Name 1,3,5-trithiane

SMILES C1SCSCS1

Canonical_SMILES S1CSCSC1

InChI 1/C3H6S3/c1-4-2-6-3-5-1/h1-3H2

InChI_3D 1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:12nCCCSSSHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;

Duplicates ChEBI39196

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39196.sdf

Formula	C₃H₆S₃
MW	138.26
InChIKey	LORRLQMLLQLPSJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	12
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	2.39
logP	2.0721
PSA	75.9
MR	37.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.48085
PM7_Total_Energy_ev	-979.57365
PM7_Electronic_Energy_ev	-3909.30579
PM7_Dipole_Debye	2.69647
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.254
PM7_COSMO_Area_square_ang	145.67
PM7_COSMO_Volue_cubic_ang	148.38
PM7_Electron_Affinity_ev	0.254
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-4.4375
PM7_Electronigativity_ev	4.4375
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	2.353460768495279
OPENEYE_Name	1,3,5-trithiane
SMILES	C1SCSCS1
Canonical_SMILES	S1CSCSC1
InChI	1/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
InChI_3D	1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2,3)(4,5,6)/rA:12nCCCSSSHHHHHH/rB:;;s1s2;s1s3;s2s3;s1;s1;s2;s2;s3;s3;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;
Duplicates	ChEBI39196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39196.sdf