CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35422_t1 (11526)

Formula C₆H₄NO₆S

MW 218.16

InChIKey JBGHTSSFSSUKLR-MNLXMBTDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 2.3804

PSA 117.8

MR 47.4848

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.49706

PM7_Total_Energy_ev -2925.19658

PM7_Electronic_Energy_ev -14089.58201

PM7_Dipole_Debye 7.78984

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.645

PM7_LUMO_Energy_ev 1.526

PM7_COSMO_Area_square_ang 202.98

PM7_COSMO_Volue_cubic_ang 204.34

PM7_Electron_Affinity_ev -1.526

PM7_Ionization_Energy_ev 6.645

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -2.5595

PM7_Electronigativity_ev 2.5595

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 0.8017427793415739

OPENEYE_Name (4-nitrophenyl) sulfate

SMILES c1cc(ccc1N(=O)=O)OS(=O)(=O)[O-]

Canonical_SMILES O=N(=O)c1ccc(cc1)OS(=O)(=O)O

InChI 1/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/p-1/fC6H4NO6S/q-1

InChI_3D 1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(8,9)(10,11,12)/F:m/E:m/CRV:7.5,14.6/rA:18nCCCCCCNOOOOO-OSHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;d7;;;;s6;d10d11s12s13;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI35422_t1;ChEBI140994_t0;ChEBI140994_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t1.sdf

Formula	C₆H₄NO₆S
MW	218.16
InChIKey	JBGHTSSFSSUKLR-MNLXMBTDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	2.3804
PSA	117.8
MR	47.4848
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.49706
PM7_Total_Energy_ev	-2925.19658
PM7_Electronic_Energy_ev	-14089.58201
PM7_Dipole_Debye	7.78984
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.645
PM7_LUMO_Energy_ev	1.526
PM7_COSMO_Area_square_ang	202.98
PM7_COSMO_Volue_cubic_ang	204.34
PM7_Electron_Affinity_ev	-1.526
PM7_Ionization_Energy_ev	6.645
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-2.5595
PM7_Electronigativity_ev	2.5595
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	0.8017427793415739
OPENEYE_Name	(4-nitrophenyl) sulfate
SMILES	c1cc(ccc1N(=O)=O)OS(=O)(=O)[O-]
Canonical_SMILES	O=N(=O)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/p-1/fC6H4NO6S/q-1
InChI_3D	1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(8,9)(10,11,12)/F:m/E:m/CRV:7.5,14.6/rA:18nCCCCCCNOOOOO-OSHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;d7;;;;s6;d10d11s12s13;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI35422_t1;ChEBI140994_t0;ChEBI140994_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t1.sdf