CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39194 (12675)

Formula C₃H₆S₃

MW 138.26

InChIKey BVOMRRWJQOJMPA-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 2.32

logP 2.4197

PSA 75.9

MR 37.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.52312

PM7_Total_Energy_ev -980.22134

PM7_Electronic_Energy_ev -3914.78617

PM7_Dipole_Debye 3.52352

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 146.25

PM7_COSMO_Volue_cubic_ang 148.63

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 3.4203475875698515

OPENEYE_Name trithiane

SMILES C1CSSSC1

Canonical_SMILES C1CSSSC1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:12nCCCSSSHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;/rC:;-.8675,-.5077,0;.8675,-.5077,0;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-.3221,.3824,0;.3221,.3824,0;-1.3597,-.5955,0;-1.0404,-.0385,0;1.0404,-.0385,0;1.3597,-.5955,0;

Duplicates ChEBI39194

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39194.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39194.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39194.sdf

Formula	C₃H₆S₃
MW	138.26
InChIKey	BVOMRRWJQOJMPA-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	2.32
logP	2.4197
PSA	75.9
MR	37.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.52312
PM7_Total_Energy_ev	-980.22134
PM7_Electronic_Energy_ev	-3914.78617
PM7_Dipole_Debye	3.52352
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	146.25
PM7_COSMO_Volue_cubic_ang	148.63
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	3.4203475875698515
OPENEYE_Name	trithiane
SMILES	C1CSSSC1
Canonical_SMILES	C1CSSSC1
InChI	1/C3H6S3/c1-2-4-6-5-3-1/h1-3H2
InChI_3D	1S/C3H6S3/c1-2-4-6-5-3-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(2,3)(4,5)/rA:12nCCCSSSHHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s1;s2;s2;s3;s3;/rC:;-.8675,-.5077,0;.8675,-.5077,0;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-.3221,.3824,0;.3221,.3824,0;-1.3597,-.5955,0;-1.0404,-.0385,0;1.0404,-.0385,0;1.3597,-.5955,0;
Duplicates	ChEBI39194
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39194.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39194.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39194.sdf