CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01800_t0 (2026)

Formula C₆H₅NO₇S

MW 235.17

InChIKey XMCCOOONGGUOLA-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.41

logP 1.9774

PSA 141.87

MR 47.9273

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.25001

PM7_Total_Energy_ev -3230.9296

PM7_Electronic_Energy_ev -16669.41082

PM7_Dipole_Debye 7.01794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.69

PM7_LUMO_Energy_ev -1.946

PM7_COSMO_Area_square_ang 210.55

PM7_COSMO_Volue_cubic_ang 216.03

PM7_Electron_Affinity_ev 1.946

PM7_Ionization_Energy_ev 10.69

PM7_Energy_Gap_ev 8.744

PM7_Global_Hardness_ev 4.372

PM7_Global_Softness_ev 0.22872827081427263

PM7_Chemical_Potential_ev -6.318

PM7_Electronigativity_ev 6.318

PM7_Back_Donation_Energy_ev -1.093

PM7_Electrophilicity_ev 4.565087374199451

OPENEYE_Name (2-hydroxy-5-nitro-phenyl) hydrogen sulfate

SMILES c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O

Canonical_SMILES Oc1ccc(cc1OS(=O)(=O)O)[N](=O)O

InChI 1/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)/f/h11H

InChI_3D 1S/C6H6NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,15/E:(9,10)(11,12,13)/F:1,2,3,4,5,6,7,12,8,9,13,10,11,14,15/E:(9,10)(12,13)/CRV:7.5,15.6/rA:20nCCCCCCN+O-OOOOOOSHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;;;s5;;s6;d10d11s13s14;s1;s2;s3;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.1651,4.5104,0;

Duplicates DB01800_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01800_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01800_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01800_t0.sdf

Formula	C₆H₅NO₇S
MW	235.17
InChIKey	XMCCOOONGGUOLA-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.41
logP	1.9774
PSA	141.87
MR	47.9273
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.25001
PM7_Total_Energy_ev	-3230.9296
PM7_Electronic_Energy_ev	-16669.41082
PM7_Dipole_Debye	7.01794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.69
PM7_LUMO_Energy_ev	-1.946
PM7_COSMO_Area_square_ang	210.55
PM7_COSMO_Volue_cubic_ang	216.03
PM7_Electron_Affinity_ev	1.946
PM7_Ionization_Energy_ev	10.69
PM7_Energy_Gap_ev	8.744
PM7_Global_Hardness_ev	4.372
PM7_Global_Softness_ev	0.22872827081427263
PM7_Chemical_Potential_ev	-6.318
PM7_Electronigativity_ev	6.318
PM7_Back_Donation_Energy_ev	-1.093
PM7_Electrophilicity_ev	4.565087374199451
OPENEYE_Name	(2-hydroxy-5-nitro-phenyl) hydrogen sulfate
SMILES	c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O
Canonical_SMILES	Oc1ccc(cc1OS(=O)(=O)O)[N](=O)O
InChI	1/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)/f/h11H
InChI_3D	1S/C6H6NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,9,10,11,13,14,15/E:(9,10)(11,12,13)/F:1,2,3,4,5,6,7,12,8,9,13,10,11,14,15/E:(9,10)(12,13)/CRV:7.5,15.6/rA:20nCCCCCCN+O-OOOOOOSHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;d7;;;s5;;s6;d10d11s13s14;s1;s2;s3;s12;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;2.1651,4.5104,0;
Duplicates	DB01800_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01800_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01800_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01800_t0.sdf