CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4947_p0 (2073)

Formula C₅H₁₁NS₃

MW 181.33

InChIKey DNVLJEWNNDHELH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.9598

PSA 79.14

MR 49.704

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.85507

PM7_Total_Energy_ev -1479.28946

PM7_Electronic_Energy_ev -7744.77202

PM7_Dipole_Debye 3.70548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 192.58

PM7_COSMO_Volue_cubic_ang 209.21

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 3.4343779782164736

OPENEYE_Name ~{N},~{N}-dimethyltrithian-5-amine

SMILES C1C(CSSS1)N(C)C

Canonical_SMILES CN(C1CSSSC1)C

InChI 1/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3

InChI_3D 1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7,8,9/E:(1,2)(3,4)(7,8)/rA:20nCCCCCNSSSHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7s8;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:-.8675,-.5077,0;.8675,-.5077,0;;-.7873,2.2787,0;-2.112,1.1628,0;-1.1275,1.3384,0;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-1.3597,-.5955,0;-1.0404,-.0385,0;1.0404,-.0385,0;1.3597,-.5955,0;.3221,.3824,0;-.3172,2.1086,0;-1.2575,2.4488,0;-.6173,2.7489,0;-2.1998,1.655,0;-2.0242,.6705,0;-2.6042,1.075,0;

Duplicates ChEBI4947_p0;ChEBI133553_m1_p0;ChEBI133554_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p0.sdf

Formula	C₅H₁₁NS₃
MW	181.33
InChIKey	DNVLJEWNNDHELH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.9598
PSA	79.14
MR	49.704
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.85507
PM7_Total_Energy_ev	-1479.28946
PM7_Electronic_Energy_ev	-7744.77202
PM7_Dipole_Debye	3.70548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	192.58
PM7_COSMO_Volue_cubic_ang	209.21
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	3.4343779782164736
OPENEYE_Name	~{N},~{N}-dimethyltrithian-5-amine
SMILES	C1C(CSSS1)N(C)C
Canonical_SMILES	CN(C1CSSSC1)C
InChI	1/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3
InChI_3D	1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7,8,9/E:(1,2)(3,4)(7,8)/rA:20nCCCCCNSSSHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2;s7s8;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;/rC:-.8675,-.5077,0;.8675,-.5077,0;;-.7873,2.2787,0;-2.112,1.1628,0;-1.1275,1.3384,0;-.8675,-1.5129,0;.8675,-1.5129,0;0,-2.0104,0;-1.3597,-.5955,0;-1.0404,-.0385,0;1.0404,-.0385,0;1.3597,-.5955,0;.3221,.3824,0;-.3172,2.1086,0;-1.2575,2.4488,0;-.6173,2.7489,0;-2.1998,1.655,0;-2.0242,.6705,0;-2.6042,1.075,0;
Duplicates	ChEBI4947_p0;ChEBI133553_m1_p0;ChEBI133554_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4947_p0.sdf