CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183062_t0 (97939)

Formula C₄H₅NO₄S₂

MW 195.21

InChIKey KUCLLOHRTWVXPV-DNYOGGAONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.706

PSA 123.14

MR 44.1028

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.68903

PM7_Total_Energy_ev -2278.9046

PM7_Electronic_Energy_ev -9979.90689

PM7_Dipole_Debye 8.37774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.601

PM7_LUMO_Energy_ev 6.384

PM7_COSMO_Area_square_ang 205.28

PM7_COSMO_Volue_cubic_ang 202.84

PM7_Electron_Affinity_ev -6.384

PM7_Ionization_Energy_ev 0.601

PM7_Energy_Gap_ev 6.985

PM7_Global_Hardness_ev 3.4925

PM7_Global_Softness_ev 0.2863278453829635

PM7_Chemical_Potential_ev 2.8915

PM7_Electronigativity_ev -2.8915

PM7_Back_Donation_Energy_ev -0.873125

PM7_Electrophilicity_ev 1.196960952040086

OPENEYE_Name (1~{Z})-~{N}-sulfonatooxybut-3-enimidothioate

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

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

InChI 1/C4H7NO4S2/c1-2-3-4(10)5-9-11(6,7)8/h2H,1,3H2,(H,5,10)(H,6,7,8)/p-2/fC4H5NO4S2/q-2

InChI_3D 1S/C4H7NO4S2/c1-2-3-4(10)5-9-11(6,7)8/h2H,1,3H2,(H,5,10)(H,6,7,8)

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10,11/E:(6,7,8)/F:m/E:m/CRV:11.6/rA:16nCCCCNO-OOOS-SHHHHH/rB:d1;;s2s3;w3;;;;s5;s3;s6d7d8s9;s1;s1;s2;s4;s4;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,2.5981,0;1,5.1962,0;2.366,4.8301,0;.634,3.8301,0;2,3.4641,0;3,1.7321,0;1.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;

Duplicates ChEBI183062_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183062_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183062_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183062_t0.sdf

Formula	C₄H₅NO₄S₂
MW	195.21
InChIKey	KUCLLOHRTWVXPV-DNYOGGAONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.706
PSA	123.14
MR	44.1028
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.68903
PM7_Total_Energy_ev	-2278.9046
PM7_Electronic_Energy_ev	-9979.90689
PM7_Dipole_Debye	8.37774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.601
PM7_LUMO_Energy_ev	6.384
PM7_COSMO_Area_square_ang	205.28
PM7_COSMO_Volue_cubic_ang	202.84
PM7_Electron_Affinity_ev	-6.384
PM7_Ionization_Energy_ev	0.601
PM7_Energy_Gap_ev	6.985
PM7_Global_Hardness_ev	3.4925
PM7_Global_Softness_ev	0.2863278453829635
PM7_Chemical_Potential_ev	2.8915
PM7_Electronigativity_ev	-2.8915
PM7_Back_Donation_Energy_ev	-0.873125
PM7_Electrophilicity_ev	1.196960952040086
OPENEYE_Name	(1~{Z})-~{N}-sulfonatooxybut-3-enimidothioate
SMILES	C=CCC(=NOS(=O)(=O)[O-])[S-]
Canonical_SMILES	C=CC/C(=N/OS(=O)(=O)O)/S
InChI	1/C4H7NO4S2/c1-2-3-4(10)5-9-11(6,7)8/h2H,1,3H2,(H,5,10)(H,6,7,8)/p-2/fC4H5NO4S2/q-2
InChI_3D	1S/C4H7NO4S2/c1-2-3-4(10)5-9-11(6,7)8/h2H,1,3H2,(H,5,10)(H,6,7,8)
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10,11/E:(6,7,8)/F:m/E:m/CRV:11.6/rA:16nCCCCNO-OOOS-SHHHHH/rB:d1;;s2s3;w3;;;;s5;s3;s6d7d8s9;s1;s1;s2;s4;s4;/rC:;1,0,0;2,1.7321,0;1.5,.866,0;1.5,2.5981,0;1,5.1962,0;2.366,4.8301,0;.634,3.8301,0;2,3.4641,0;3,1.7321,0;1.5,4.3301,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;
Duplicates	ChEBI183062_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183062_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183062_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183062_t0.sdf