CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35422_t0 (11525)

Formula C₆H₅NO₆S

MW 219.17

InChIKey JBGHTSSFSSUKLR-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.75

logP 2.2718

PSA 121.64

MR 45.9043

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.23995

PM7_Total_Energy_ev -2935.82207

PM7_Electronic_Energy_ev -14309.50898

PM7_Dipole_Debye 5.05647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.671

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 207.16

PM7_COSMO_Volue_cubic_ang 208.45

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 10.671

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -6.12

PM7_Electronigativity_ev 6.12

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 4.114963744232037

OPENEYE_Name (4-nitrophenyl) hydrogen sulfate

SMILES c1cc(ccc1[N+](=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)/f/h10H

InChI_3D 1S/C6H6NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(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:1,2,3,4,5,6,7,8,9,12,10,11,13,14/E:(1,2)(3,4)(8,9)(11,12)/CRV:7.5,14.6/rA:19nCCCCCCN+O-OOOOOSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;;;;s6;d10d11s12s13;s1;s2;s3;s4;s12;/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;-2.1651,4.5104,0;

Duplicates ChEBI35422_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t0.sdf

Formula	C₆H₅NO₆S
MW	219.17
InChIKey	JBGHTSSFSSUKLR-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.75
logP	2.2718
PSA	121.64
MR	45.9043
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.23995
PM7_Total_Energy_ev	-2935.82207
PM7_Electronic_Energy_ev	-14309.50898
PM7_Dipole_Debye	5.05647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.671
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	207.16
PM7_COSMO_Volue_cubic_ang	208.45
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	10.671
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-6.12
PM7_Electronigativity_ev	6.12
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	4.114963744232037
OPENEYE_Name	(4-nitrophenyl) hydrogen sulfate
SMILES	c1cc(ccc1[N+](=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)/f/h10H
InChI_3D	1S/C6H6NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(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:1,2,3,4,5,6,7,8,9,12,10,11,13,14/E:(1,2)(3,4)(8,9)(11,12)/CRV:7.5,14.6/rA:19nCCCCCCN+O-OOOOOSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;;;;s6;d10d11s12s13;s1;s2;s3;s4;s12;/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;-2.1651,4.5104,0;
Duplicates	ChEBI35422_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35422_t0.sdf