CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39197 (12677)

Formula C₃H₆S₃

MW 138.26

InChIKey CKNHWDCFHMOKLL-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 1.92

logP 2.0721

PSA 75.9

MR 37.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.93972

PM7_Total_Energy_ev -979.98725

PM7_Electronic_Energy_ev -3898.66545

PM7_Dipole_Debye 1.85591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 146.44

PM7_COSMO_Volue_cubic_ang 149.05

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.1394803261713693

OPENEYE_Name 1,2,4-trithiane

SMILES C1CSSCS1

Canonical_SMILES S1CCSSC1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6/rA:12nCCCSSSHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s1;s2;s2;s3;s3;/rC:;0,-1.0052,0;1.735,0,0;.8675,.5077,0;.8675,-1.5027,0;1.735,-1.0052,0;-.4922,-.0878,0;-.1729,.4692,0;-.1701,-1.4754,0;-.4925,-.9189,0;1.9079,.4692,0;2.2272,-.0878,0;

Duplicates ChEBI39197

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39197.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39197.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39197.sdf

Formula	C₃H₆S₃
MW	138.26
InChIKey	CKNHWDCFHMOKLL-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	1.92
logP	2.0721
PSA	75.9
MR	37.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.93972
PM7_Total_Energy_ev	-979.98725
PM7_Electronic_Energy_ev	-3898.66545
PM7_Dipole_Debye	1.85591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	146.44
PM7_COSMO_Volue_cubic_ang	149.05
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.1394803261713693
OPENEYE_Name	1,2,4-trithiane
SMILES	C1CSSCS1
Canonical_SMILES	S1CCSSC1
InChI	1/C3H6S3/c1-2-5-6-3-4-1/h1-3H2
InChI_3D	1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2
AuxInfo	1/0/N:1,2,3,4,5,6/rA:12nCCCSSSHHHHHH/rB:s1;;s1s3;s2;s3s5;s1;s1;s2;s2;s3;s3;/rC:;0,-1.0052,0;1.735,0,0;.8675,.5077,0;.8675,-1.5027,0;1.735,-1.0052,0;-.4922,-.0878,0;-.1729,.4692,0;-.1701,-1.4754,0;-.4925,-.9189,0;1.9079,.4692,0;2.2272,-.0878,0;
Duplicates	ChEBI39197
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39197.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39197.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39197.sdf