CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183091_t0 (97958)

Formula C₄H₇NO₅S₂

MW 213.22

InChIKey FFVOKCIERAZYGJ-GQPHUDNCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.9024

PSA 143.37

MR 45.7386

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.09515

PM7_Total_Energy_ev -2602.16864

PM7_Electronic_Energy_ev -12291.31215

PM7_Dipole_Debye 9.38384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.705

PM7_LUMO_Energy_ev 7.941

PM7_COSMO_Area_square_ang 212.68

PM7_COSMO_Volue_cubic_ang 221.35

PM7_Electron_Affinity_ev -7.941

PM7_Ionization_Energy_ev 0.705

PM7_Energy_Gap_ev 8.646

PM7_Global_Hardness_ev 4.323

PM7_Global_Softness_ev 0.2313208420078649

PM7_Chemical_Potential_ev 3.618

PM7_Electronigativity_ev -3.618

PM7_Back_Donation_Energy_ev -1.08075

PM7_Electrophilicity_ev 1.5139861207494796

OPENEYE_Name (1~{Z})-4-hydroxy-~{N}-sulfonatooxy-butanimidothioate

SMILES C(=NOS(=O)(=O)[O-])(CCCO)[S-]

Canonical_SMILES OCCC/C(=N/OS(=O)(=O)O)/S

InChI 1/C4H9NO5S2/c6-3-1-2-4(11)5-10-12(7,8)9/h6H,1-3H2,(H,5,11)(H,7,8,9)/p-2/fC4H7NO5S2/q-2

InChI_3D 1S/C4H9NO5S2/c6-3-1-2-4(11)5-10-12(7,8)9/h6H,1-3H2,(H,5,11)(H,7,8,9)

AuxInfo 1/1/N:3,2,4,1,5,9,6,7,8,10,11,12/E:(7,8,9)/F:m/E:m/CRV:12.6/rA:19nCCCCNO-OOOOS-SHHHHHHH/rB:s1;s2;s3;w1;;;;s4;s5;s1;s6d7d8s10;s2;s2;s3;s3;s4;s4;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-1,3.4641,0;.366,3.0981,0;-1.366,2.0981,0;-2,-3.4641,0;0,1.7321,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;

Duplicates ChEBI183091_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183091_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183091_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183091_t0.sdf

Formula	C₄H₇NO₅S₂
MW	213.22
InChIKey	FFVOKCIERAZYGJ-GQPHUDNCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.9024
PSA	143.37
MR	45.7386
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.09515
PM7_Total_Energy_ev	-2602.16864
PM7_Electronic_Energy_ev	-12291.31215
PM7_Dipole_Debye	9.38384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.705
PM7_LUMO_Energy_ev	7.941
PM7_COSMO_Area_square_ang	212.68
PM7_COSMO_Volue_cubic_ang	221.35
PM7_Electron_Affinity_ev	-7.941
PM7_Ionization_Energy_ev	0.705
PM7_Energy_Gap_ev	8.646
PM7_Global_Hardness_ev	4.323
PM7_Global_Softness_ev	0.2313208420078649
PM7_Chemical_Potential_ev	3.618
PM7_Electronigativity_ev	-3.618
PM7_Back_Donation_Energy_ev	-1.08075
PM7_Electrophilicity_ev	1.5139861207494796
OPENEYE_Name	(1~{Z})-4-hydroxy-~{N}-sulfonatooxy-butanimidothioate
SMILES	C(=NOS(=O)(=O)[O-])(CCCO)[S-]
Canonical_SMILES	OCCC/C(=N/OS(=O)(=O)O)/S
InChI	1/C4H9NO5S2/c6-3-1-2-4(11)5-10-12(7,8)9/h6H,1-3H2,(H,5,11)(H,7,8,9)/p-2/fC4H7NO5S2/q-2
InChI_3D	1S/C4H9NO5S2/c6-3-1-2-4(11)5-10-12(7,8)9/h6H,1-3H2,(H,5,11)(H,7,8,9)
AuxInfo	1/1/N:3,2,4,1,5,9,6,7,8,10,11,12/E:(7,8,9)/F:m/E:m/CRV:12.6/rA:19nCCCCNO-OOOOS-SHHHHHHH/rB:s1;s2;s3;w1;;;;s4;s5;s1;s6d7d8s10;s2;s2;s3;s3;s4;s4;s9;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;-1,3.4641,0;.366,3.0981,0;-1.366,2.0981,0;-2,-3.4641,0;0,1.7321,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;
Duplicates	ChEBI183091_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183091_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183091_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183091_t0.sdf