CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37418 (12066)

Formula C₆H₁₂S₃

MW 180.34

InChIKey PQNPKQVPJAHPSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

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 1.3

logP 2.1996

PSA 75.9

MR 51.615

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.65983

PM7_Total_Energy_ev -1429.3555

PM7_Electronic_Energy_ev -7632.8271

PM7_Dipole_Debye 4.65337

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.34

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 188.26

PM7_COSMO_Volue_cubic_ang 210.55

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.34

PM7_Energy_Gap_ev 8.543

PM7_Global_Hardness_ev 4.2715

PM7_Global_Softness_ev 0.23410979749502517

PM7_Chemical_Potential_ev -4.0685

PM7_Electronigativity_ev 4.0685

PM7_Back_Donation_Energy_ev -1.067875

PM7_Electrophilicity_ev 1.9375737153224863

OPENEYE_Name 1,4,7-trithionane

SMILES C1CSCCSCCS1

Canonical_SMILES S1CCSCCSCC1

InChI 1/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2

InChI_3D 1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/rA:21nCCCCCCSSSHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;.8674,-.4975,0;.8674,1.5125,0;1.7348,1.005,0;2.6864,-.305,0;3.2746,.5046,0;0,1.005,0;1.7346,.0043,0;2.6864,1.3141,0;-.1701,-.4702,0;-.4925,.0864,0;1.1894,-.88,0;.5469,-.8812,0;.5453,1.8949,0;1.1895,1.8949,0;1.5988,1.4862,0;1.9704,1.446,0;3.1194,-.555,0;2.483,-.7618,0;3.6462,.8392,0;3.6462,.17,0;

Duplicates ChEBI37418

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37418.sdf

Formula	C₆H₁₂S₃
MW	180.34
InChIKey	PQNPKQVPJAHPSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
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	1.3
logP	2.1996
PSA	75.9
MR	51.615
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.65983
PM7_Total_Energy_ev	-1429.3555
PM7_Electronic_Energy_ev	-7632.8271
PM7_Dipole_Debye	4.65337
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.34
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	188.26
PM7_COSMO_Volue_cubic_ang	210.55
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.34
PM7_Energy_Gap_ev	8.543
PM7_Global_Hardness_ev	4.2715
PM7_Global_Softness_ev	0.23410979749502517
PM7_Chemical_Potential_ev	-4.0685
PM7_Electronigativity_ev	4.0685
PM7_Back_Donation_Energy_ev	-1.067875
PM7_Electrophilicity_ev	1.9375737153224863
OPENEYE_Name	1,4,7-trithionane
SMILES	C1CSCCSCCS1
Canonical_SMILES	S1CCSCCSCC1
InChI	1/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2
InChI_3D	1S/C6H12S3/c1-2-8-5-6-9-4-3-7-1/h1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3,4,5,6)(7,8,9)/rA:21nCCCCCCSSSHHHHHHHHHHHH/rB:s1;;s3;;s5;s1s3;s2s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;.8674,-.4975,0;.8674,1.5125,0;1.7348,1.005,0;2.6864,-.305,0;3.2746,.5046,0;0,1.005,0;1.7346,.0043,0;2.6864,1.3141,0;-.1701,-.4702,0;-.4925,.0864,0;1.1894,-.88,0;.5469,-.8812,0;.5453,1.8949,0;1.1895,1.8949,0;1.5988,1.4862,0;1.9704,1.446,0;3.1194,-.555,0;2.483,-.7618,0;3.6462,.8392,0;3.6462,.17,0;
Duplicates	ChEBI37418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37418.sdf