CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183857_t0 (98615)

Formula C₆H₄NO₅S

MW 202.16

InChIKey ONMOULMPIIOVTQ-WQUVSMHXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.16

logP 2.3369

PSA 112.41

MR 43.5423

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.63528

PM7_Total_Energy_ev -2629.5703

PM7_Electronic_Energy_ev -12433.32337

PM7_Dipole_Debye 8.33493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.403

PM7_LUMO_Energy_ev 1.684

PM7_COSMO_Area_square_ang 192.11

PM7_COSMO_Volue_cubic_ang 194.05

PM7_Electron_Affinity_ev -1.684

PM7_Ionization_Energy_ev 6.403

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -2.3595

PM7_Electronigativity_ev 2.3595

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 0.6884184802769877

OPENEYE_Name 3-nitrobenzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)[O-])[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1cccc(c1)S(=O)(=O)O

InChI 1/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)/p-1/fC6H4NO5S/q-1

InChI_3D 1S/C6H6NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13/E:(8,9)(10,11,12)/F:m/E:m/CRV:7.5,13.6/rA:17nCCCCCCN+O-O-OOOSHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;;d7;;;s6s9d11d12;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI183857_t0;ChEBI183857_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183857_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183857_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183857_t0.sdf

Formula	C₆H₄NO₅S
MW	202.16
InChIKey	ONMOULMPIIOVTQ-WQUVSMHXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.16
logP	2.3369
PSA	112.41
MR	43.5423
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.63528
PM7_Total_Energy_ev	-2629.5703
PM7_Electronic_Energy_ev	-12433.32337
PM7_Dipole_Debye	8.33493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.403
PM7_LUMO_Energy_ev	1.684
PM7_COSMO_Area_square_ang	192.11
PM7_COSMO_Volue_cubic_ang	194.05
PM7_Electron_Affinity_ev	-1.684
PM7_Ionization_Energy_ev	6.403
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-2.3595
PM7_Electronigativity_ev	2.3595
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	0.6884184802769877
OPENEYE_Name	3-nitrobenzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cccc(c1)S(=O)(=O)O
InChI	1/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)/p-1/fC6H4NO5S/q-1
InChI_3D	1S/C6H6NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,9,11,12,13/E:(8,9)(10,11,12)/F:m/E:m/CRV:7.5,13.6/rA:17nCCCCCCN+O-O-OOOSHHHH/rB:d1;s1;;s2d4;d3s4;s5;s7;;d7;;;s6s9d11d12;s1;s2;s3;s4;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;0,4.0104,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI183857_t0;ChEBI183857_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183857_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183857_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183857_t0.sdf