CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183061_t0 (97938)

Formula C₈H₇NO₄S₂

MW 245.27

InChIKey HDEIGSIJUBUHSO-VUDWRGBKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

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 1.5

logP 2.3726

PSA 123.14

MR 59.4498

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.51236

PM7_Total_Energy_ev -2797.57746

PM7_Electronic_Energy_ev -14706.93569

PM7_Dipole_Debye 16.52238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.676

PM7_LUMO_Energy_ev 5.147

PM7_COSMO_Area_square_ang 248.58

PM7_COSMO_Volue_cubic_ang 261.24

PM7_Electron_Affinity_ev -5.147

PM7_Ionization_Energy_ev 0.676

PM7_Energy_Gap_ev 5.823

PM7_Global_Hardness_ev 2.9115

PM7_Global_Softness_ev 0.34346556757685043

PM7_Chemical_Potential_ev 2.2355

PM7_Electronigativity_ev -2.2355

PM7_Back_Donation_Energy_ev -0.727875

PM7_Electrophilicity_ev 0.8582277606044993

OPENEYE_Name (1~{Z})-2-phenyl-~{N}-sulfonatooxy-ethanimidothioate

SMILES c1ccc(cc1)CC(=NOS(=O)(=O)[O-])[S-]

Canonical_SMILES S/C(=NOS(=O)(=O)O)/Cc1ccccc1

InChI 1/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)/p-2/fC8H7NO4S2/q-2

InChI_3D 1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,8,6,7,9,10,11,12,13,14,15/E:(2,3)(4,5)(10,11,12)/F:m/E:m/CRV:15.6/rA:22nCCCCCCCCNO-OOOS-SHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;w7;;;;s9;s7;s10d11d12s13;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;-2.5981,6.5104,0;-1.2321,6.8764,0;-2.2321,5.1444,0;-.866,5.5104,0;.866,4.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI183061_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183061_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183061_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183061_t0.sdf

Formula	C₈H₇NO₄S₂
MW	245.27
InChIKey	HDEIGSIJUBUHSO-VUDWRGBKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
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	1.5
logP	2.3726
PSA	123.14
MR	59.4498
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.51236
PM7_Total_Energy_ev	-2797.57746
PM7_Electronic_Energy_ev	-14706.93569
PM7_Dipole_Debye	16.52238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.676
PM7_LUMO_Energy_ev	5.147
PM7_COSMO_Area_square_ang	248.58
PM7_COSMO_Volue_cubic_ang	261.24
PM7_Electron_Affinity_ev	-5.147
PM7_Ionization_Energy_ev	0.676
PM7_Energy_Gap_ev	5.823
PM7_Global_Hardness_ev	2.9115
PM7_Global_Softness_ev	0.34346556757685043
PM7_Chemical_Potential_ev	2.2355
PM7_Electronigativity_ev	-2.2355
PM7_Back_Donation_Energy_ev	-0.727875
PM7_Electrophilicity_ev	0.8582277606044993
OPENEYE_Name	(1~{Z})-2-phenyl-~{N}-sulfonatooxy-ethanimidothioate
SMILES	c1ccc(cc1)CC(=NOS(=O)(=O)[O-])[S-]
Canonical_SMILES	S/C(=NOS(=O)(=O)O)/Cc1ccccc1
InChI	1/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)/p-2/fC8H7NO4S2/q-2
InChI_3D	1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,8,6,7,9,10,11,12,13,14,15/E:(2,3)(4,5)(10,11,12)/F:m/E:m/CRV:15.6/rA:22nCCCCCCCCNO-OOOS-SHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;w7;;;;s9;s7;s10d11d12s13;s1;s2;s3;s4;s5;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;-2.5981,6.5104,0;-1.2321,6.8764,0;-2.2321,5.1444,0;-.866,5.5104,0;.866,4.5104,0;-1.7321,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI183061_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183061_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183061_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183061_t0.sdf