CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195396 (108499)

Formula C₅H₁₀N₂O₆S₂

MW 258.26

InChIKey KJHWNCIFMLQSHW-UFYGIBMVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.4

logP -0.2594

PSA 179.98

MR 52.189

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.34458

PM7_Total_Energy_ev -3247.53827

PM7_Electronic_Energy_ev -18167.50806

PM7_Dipole_Debye 8.54262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 238.07

PM7_COSMO_Volue_cubic_ang 259.59

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -5.265

PM7_Electronigativity_ev 5.265

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 3.261970463638503

OPENEYE_Name 2-[[(2~{R})-3-sulfanyl-2-(sulfoamino)propanoyl]amino]acetic acid

SMILES C(=O)(C(CS)NS(=O)(=O)O)NCC(=O)O

Canonical_SMILES SC[C@@H](C(=O)NCC(=O)O)NS(=O)(=O)O

InChI 1/C5H10N2O6S2/c8-4(9)1-6-5(10)3(2-14)7-15(11,12)13/h3,7,14H,1-2H2,(H,6,10)(H,8,9)(H,11,12,13)/f/h6,8,11H

InChI_3D 1S/C5H10N2O6S2/c8-4(9)1-6-5(10)3(2-14)7-15(11,12)13/h3,7,14H,1-2H2,(H,6,10)(H,8,9)(H,11,12,13)/t3-/m0/s1

AuxInfo 1/1/N:3,4,5,2,1,6,7,9,12,8,10,11,13,14,15/E:(8,9)(11,12,13)/F:3,4,5,2,1,6,7,12,9,8,13,10,11,14,15/E:(12,13)/CRV:15.6/rA:25cCCCCCNNOOOOOOSSHHHHHHHHHH/rB:;s2;;s1s4;s1s3;s5;d1;d2;;;s2;;s4;s7d10d11s13;s3;s3;s4;s4;s5;s6;s7;s12;s13;s14;/rC:;.5,2.5981,0;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.5,2.5981,0;-1.7321,-1.7321,0;-2.7321,0,0;0,3.4641,0;-3.0981,-1.366,0;1.2321,-1.866,0;-2.2321,-.866,0;.433,1.4821,0;-.433,1.9821,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1,.866,0;-1.366,.134,0;.25,3.8971,0;-3.0981,-1.866,0;1.6651,-1.616,0;

Duplicates ChEBI195396

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195396.sdf

Formula	C₅H₁₀N₂O₆S₂
MW	258.26
InChIKey	KJHWNCIFMLQSHW-UFYGIBMVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.4
logP	-0.2594
PSA	179.98
MR	52.189
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.34458
PM7_Total_Energy_ev	-3247.53827
PM7_Electronic_Energy_ev	-18167.50806
PM7_Dipole_Debye	8.54262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	238.07
PM7_COSMO_Volue_cubic_ang	259.59
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-5.265
PM7_Electronigativity_ev	5.265
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	3.261970463638503
OPENEYE_Name	2-[[(2~{R})-3-sulfanyl-2-(sulfoamino)propanoyl]amino]acetic acid
SMILES	C(=O)(C(CS)NS(=O)(=O)O)NCC(=O)O
Canonical_SMILES	SC[C@@H](C(=O)NCC(=O)O)NS(=O)(=O)O
InChI	1/C5H10N2O6S2/c8-4(9)1-6-5(10)3(2-14)7-15(11,12)13/h3,7,14H,1-2H2,(H,6,10)(H,8,9)(H,11,12,13)/f/h6,8,11H
InChI_3D	1S/C5H10N2O6S2/c8-4(9)1-6-5(10)3(2-14)7-15(11,12)13/h3,7,14H,1-2H2,(H,6,10)(H,8,9)(H,11,12,13)/t3-/m0/s1
AuxInfo	1/1/N:3,4,5,2,1,6,7,9,12,8,10,11,13,14,15/E:(8,9)(11,12,13)/F:3,4,5,2,1,6,7,12,9,8,13,10,11,14,15/E:(12,13)/CRV:15.6/rA:25cCCCCCNNOOOOOOSSHHHHHHHHHH/rB:;s2;;s1s4;s1s3;s5;d1;d2;;;s2;;s4;s7d10d11s13;s3;s3;s4;s4;s5;s6;s7;s12;s13;s14;/rC:;.5,2.5981,0;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-.5,.866,0;-1.366,-.366,0;1,0,0;1.5,2.5981,0;-1.7321,-1.7321,0;-2.7321,0,0;0,3.4641,0;-3.0981,-1.366,0;1.2321,-1.866,0;-2.2321,-.866,0;.433,1.4821,0;-.433,1.9821,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1,.866,0;-1.366,.134,0;.25,3.8971,0;-3.0981,-1.866,0;1.6651,-1.616,0;
Duplicates	ChEBI195396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195396.sdf