CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39199_p0 (12678)

Formula C₅H₁₃NO₆S₄

MW 311.4

InChIKey PYNKFIVDSJSNGL-BVBTXPNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP 2.1502

PSA 179.34

MR 65.2986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.95661

PM7_Total_Energy_ev -3453.97822

PM7_Electronic_Energy_ev -19735.22755

PM7_Dipole_Debye 2.39334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.357

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 285.95

PM7_COSMO_Volue_cubic_ang 313.71

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 9.357

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -5.504

PM7_Electronigativity_ev 5.504

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 3.931224500389307

OPENEYE_Name 2-(dimethylamino)-1,3-bis(sulfosulfanyl)propane

SMILES CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O

Canonical_SMILES CN(C(CSS(=O)(=O)O)CSS(=O)(=O)O)C

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)/f/h7,10H

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)

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:1,2,3,4,5,6,11,7,8,12,9,10,13,14,15,16/E:(1,2)(3,4)(7,10)(8,9,11,12)(13,14)(15,16)/CRV:15.6,16.6/rA:29nCCCCCNOOOOOOSSSSHHHHHHHHHHHHH/rB:;;;s3s4;s1s2s5;;;;;;;s3;s4;d7d8s11s13;d9d10s12s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s11;s12;/rC:;-.866,1.5,0;1.7321,2,0;1.366,.634,0;.866,1.5,0;0,1,0;2.9641,3.866,0;3.9641,2.134,0;3.2321,-.5981,0;1.5,-1.5981,0;4.3301,3.5,0;2.866,-1.9641,0;2.5981,2.5,0;1.866,-.2321,0;3.4641,3,0;2.366,-1.0981,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.4821,2.433,0;1.9821,1.567,0;1.799,.884,0;.933,.384,0;.616,1.933,0;4.3301,4,0;3.366,-1.9641,0;

Duplicates ChEBI39199_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p0.sdf

Formula	C₅H₁₃NO₆S₄
MW	311.4
InChIKey	PYNKFIVDSJSNGL-BVBTXPNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	2.1502
PSA	179.34
MR	65.2986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.95661
PM7_Total_Energy_ev	-3453.97822
PM7_Electronic_Energy_ev	-19735.22755
PM7_Dipole_Debye	2.39334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.357
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	285.95
PM7_COSMO_Volue_cubic_ang	313.71
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	9.357
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-5.504
PM7_Electronigativity_ev	5.504
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	3.931224500389307
OPENEYE_Name	2-(dimethylamino)-1,3-bis(sulfosulfanyl)propane
SMILES	CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O
Canonical_SMILES	CN(C(CSS(=O)(=O)O)CSS(=O)(=O)O)C
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)/f/h7,10H
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)
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:1,2,3,4,5,6,11,7,8,12,9,10,13,14,15,16/E:(1,2)(3,4)(7,10)(8,9,11,12)(13,14)(15,16)/CRV:15.6,16.6/rA:29nCCCCCNOOOOOOSSSSHHHHHHHHHHHHH/rB:;;;s3s4;s1s2s5;;;;;;;s3;s4;d7d8s11s13;d9d10s12s14;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s11;s12;/rC:;-.866,1.5,0;1.7321,2,0;1.366,.634,0;.866,1.5,0;0,1,0;2.9641,3.866,0;3.9641,2.134,0;3.2321,-.5981,0;1.5,-1.5981,0;4.3301,3.5,0;2.866,-1.9641,0;2.5981,2.5,0;1.866,-.2321,0;3.4641,3,0;2.366,-1.0981,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.4821,2.433,0;1.9821,1.567,0;1.799,.884,0;.933,.384,0;.616,1.933,0;4.3301,4,0;3.366,-1.9641,0;
Duplicates	ChEBI39199_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39199_p0.sdf