CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183097_t0 (97962)

Formula C₅H₇NO₅S₂

MW 225.23

InChIKey AVNALOICIMCLQH-HQDWLGADNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 -0.33

logP 1.0669

PSA 143.37

MR 50.0716

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.34249

PM7_Total_Energy_ev -2724.40172

PM7_Electronic_Energy_ev -13332.99702

PM7_Dipole_Debye 11.78273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.842

PM7_LUMO_Energy_ev 5.542

PM7_COSMO_Area_square_ang 229.27

PM7_COSMO_Volue_cubic_ang 234.91

PM7_Electron_Affinity_ev -5.542

PM7_Ionization_Energy_ev 0.842

PM7_Energy_Gap_ev 6.384

PM7_Global_Hardness_ev 3.192

PM7_Global_Softness_ev 0.3132832080200501

PM7_Chemical_Potential_ev 2.35

PM7_Electronigativity_ev -2.35

PM7_Back_Donation_Energy_ev -0.798

PM7_Electrophilicity_ev 0.8650532581453634

OPENEYE_Name (1~{Z},3~{R})-3-hydroxy-~{N}-sulfonatooxy-pent-4-enimidothioate

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

Canonical_SMILES C=C[C@@H](C/C(=N/OS(=O)(=O)O)/S)O

InChI 1/C5H9NO5S2/c1-2-4(7)3-5(12)6-11-13(8,9)10/h2,4,7H,1,3H2,(H,6,12)(H,8,9,10)/p-2/fC5H7NO5S2/q-2

InChI_3D 1S/C5H9NO5S2/c1-2-4(7)3-5(12)6-11-13(8,9)10/h2,4,7H,1,3H2,(H,6,12)(H,8,9,10)/t4-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,10,7,8,9,11,12,13/E:(8,9,10)/F:m/E:m/CRV:13.6/rA:20cCCCCCNO-OOOOS-SHHHHHHH/rB:d1;;s3;s2s4;w3;;;;s5;s6;s3;s7d8d9s11;s1;s1;s2;s4;s4;s5;s10;/rC:;1,0,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;3.5,2.5981,0;6,3.4641,0;5,4.4641,0;5,2.4641,0;2.366,.366,0;4,3.4641,0;2,3.4641,0;5,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;2.366,-.134,0;

Duplicates ChEBI183097_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183097_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183097_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183097_t0.sdf

Formula	C₅H₇NO₅S₂
MW	225.23
InChIKey	AVNALOICIMCLQH-HQDWLGADNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	-0.33
logP	1.0669
PSA	143.37
MR	50.0716
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.34249
PM7_Total_Energy_ev	-2724.40172
PM7_Electronic_Energy_ev	-13332.99702
PM7_Dipole_Debye	11.78273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.842
PM7_LUMO_Energy_ev	5.542
PM7_COSMO_Area_square_ang	229.27
PM7_COSMO_Volue_cubic_ang	234.91
PM7_Electron_Affinity_ev	-5.542
PM7_Ionization_Energy_ev	0.842
PM7_Energy_Gap_ev	6.384
PM7_Global_Hardness_ev	3.192
PM7_Global_Softness_ev	0.3132832080200501
PM7_Chemical_Potential_ev	2.35
PM7_Electronigativity_ev	-2.35
PM7_Back_Donation_Energy_ev	-0.798
PM7_Electrophilicity_ev	0.8650532581453634
OPENEYE_Name	(1~{Z},3~{R})-3-hydroxy-~{N}-sulfonatooxy-pent-4-enimidothioate
SMILES	C=CC(CC(=NOS(=O)(=O)[O-])[S-])O
Canonical_SMILES	C=C[C@@H](C/C(=N/OS(=O)(=O)O)/S)O
InChI	1/C5H9NO5S2/c1-2-4(7)3-5(12)6-11-13(8,9)10/h2,4,7H,1,3H2,(H,6,12)(H,8,9,10)/p-2/fC5H7NO5S2/q-2
InChI_3D	1S/C5H9NO5S2/c1-2-4(7)3-5(12)6-11-13(8,9)10/h2,4,7H,1,3H2,(H,6,12)(H,8,9,10)/t4-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,10,7,8,9,11,12,13/E:(8,9,10)/F:m/E:m/CRV:13.6/rA:20cCCCCCNO-OOOOS-SHHHHHHH/rB:d1;;s3;s2s4;w3;;;;s5;s6;s3;s7d8d9s11;s1;s1;s2;s4;s4;s5;s10;/rC:;1,0,0;2.5,2.5981,0;2,1.7321,0;1.5,.866,0;3.5,2.5981,0;6,3.4641,0;5,4.4641,0;5,2.4641,0;2.366,.366,0;4,3.4641,0;2,3.4641,0;5,3.4641,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.567,1.9821,0;2.433,1.4821,0;1.067,1.116,0;2.366,-.134,0;
Duplicates	ChEBI183097_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183097_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183097_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183097_t0.sdf