CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39199_p7 (12679)

Formula C₅H₁₂NO₆S₄

MW 310.39

InChIKey PYNKFIVDSJSNGL-VNYVJUGPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.03

logP 0.7331

PSA 180.54

MR 66.5563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.83166

PM7_Total_Energy_ev -3443.21514

PM7_Electronic_Energy_ev -20828.97925

PM7_Dipole_Debye 6.63199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.08

PM7_LUMO_Energy_ev 1.903

PM7_COSMO_Area_square_ang 253.23

PM7_COSMO_Volue_cubic_ang 300.41

PM7_Electron_Affinity_ev -1.903

PM7_Ionization_Energy_ev 6.08

PM7_Energy_Gap_ev 7.983

PM7_Global_Hardness_ev 3.9915

PM7_Global_Softness_ev 0.2505323813102844

PM7_Chemical_Potential_ev -2.0885

PM7_Electronigativity_ev 2.0885

PM7_Back_Donation_Energy_ev -0.997875

PM7_Electrophilicity_ev 0.5463901102342478

OPENEYE_Name 2-(dimethylammonio)-1,3-bis(sulfonatosulfanyl)propane

SMILES C[NH+](C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)SCC([NH+](C)C)CSS(=O)(=O)O

InChI 1/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1/fC5H12NO6S4/h6H/q-1

InChI_3D 1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16/E:(1,2)(3,4)(7,8,9,10,11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/CRV:15.6,16.6/rA:28nCCCCCN+OOOOO-O-SSSSHHHHHHHHHHHH/rB:;;;s3s4;s1s2s5;;;;;;;s3;s4;d7d8s11s13;d9d10s12s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,1,0;0,3,0;-1,2,0;0,2,0;0,1,0;-1,5,0;1,5,0;-3,1,0;-3,3,0;0,6,0;-4,2,0;0,4,0;-2,2,0;0,5,0;-3,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,3,0;.5,3,0;-1,1.5,0;-1,2.5,0;.5,2,0;-.5,1,0;

Duplicates ChEBI39199_p7;ChEBI64384_m1_p7;ChEBI64385_p7;ChEBI64386_m1_s0_p7;ChEBI64387_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p7.sdf

Formula	C₅H₁₂NO₆S₄
MW	310.39
InChIKey	PYNKFIVDSJSNGL-VNYVJUGPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.03
logP	0.7331
PSA	180.54
MR	66.5563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.83166
PM7_Total_Energy_ev	-3443.21514
PM7_Electronic_Energy_ev	-20828.97925
PM7_Dipole_Debye	6.63199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.08
PM7_LUMO_Energy_ev	1.903
PM7_COSMO_Area_square_ang	253.23
PM7_COSMO_Volue_cubic_ang	300.41
PM7_Electron_Affinity_ev	-1.903
PM7_Ionization_Energy_ev	6.08
PM7_Energy_Gap_ev	7.983
PM7_Global_Hardness_ev	3.9915
PM7_Global_Softness_ev	0.2505323813102844
PM7_Chemical_Potential_ev	-2.0885
PM7_Electronigativity_ev	2.0885
PM7_Back_Donation_Energy_ev	-0.997875
PM7_Electrophilicity_ev	0.5463901102342478
OPENEYE_Name	2-(dimethylammonio)-1,3-bis(sulfonatosulfanyl)propane
SMILES	C[NH+](C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)SCC([NH+](C)C)CSS(=O)(=O)O
InChI	1/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p-1/fC5H12NO6S4/h6H/q-1
InChI_3D	1S/C5H13NO6S4/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13,14,15,16/E:(1,2)(3,4)(7,8,9,10,11,12)(13,14)(15,16)/gE:(1,2)/F:m/E:m/CRV:15.6,16.6/rA:28nCCCCCN+OOOOO-O-SSSSHHHHHHHHHHHH/rB:;;;s3s4;s1s2s5;;;;;;;s3;s4;d7d8s11s13;d9d10s12s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;/rC:;1,1,0;0,3,0;-1,2,0;0,2,0;0,1,0;-1,5,0;1,5,0;-3,1,0;-3,3,0;0,6,0;-4,2,0;0,4,0;-2,2,0;0,5,0;-3,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,3,0;.5,3,0;-1,1.5,0;-1,2.5,0;.5,2,0;-.5,1,0;
Duplicates	ChEBI39199_p7;ChEBI64384_m1_p7;ChEBI64385_p7;ChEBI64386_m1_s0_p7;ChEBI64387_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p7.sdf