CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37946_p7 (12201)

Formula C₈H₁₁NO₅S

MW 233.24

InChIKey NZKRYJGNYPYXJZ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP 0.439

PSA 119.85

MR 54.4239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.70582

PM7_Total_Energy_ev -2969.71465

PM7_Electronic_Energy_ev -17705.26903

PM7_Dipole_Debye 12.49675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 214.82

PM7_COSMO_Volue_cubic_ang 240.86

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.611

PM7_Global_Hardness_ev 4.3055

PM7_Global_Softness_ev 0.23226106143305075

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.076375

PM7_Electrophilicity_ev 2.652841743119266

OPENEYE_Name [5-(2-azaniumylethyl)-2-hydroxy-phenyl] sulfate

SMILES c1cc(c(cc1CC[NH3+])OS(=O)(=O)[O-])O

Canonical_SMILES [NH3+]CCc1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/f/h9H

InChI_3D 1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/p+1

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14,15/E:(11,12,13)/F:m/E:m/CRV:15.6/rA:26nCCCCCCCCN+OOOO-OSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s5;;s6;d10d11s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;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;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;3.896,-1.2569,0;

Duplicates ChEBI37946_p7;ChEBI133524

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p7.sdf

Formula	C₈H₁₁NO₅S
MW	233.24
InChIKey	NZKRYJGNYPYXJZ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	0.439
PSA	119.85
MR	54.4239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.70582
PM7_Total_Energy_ev	-2969.71465
PM7_Electronic_Energy_ev	-17705.26903
PM7_Dipole_Debye	12.49675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	214.82
PM7_COSMO_Volue_cubic_ang	240.86
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.611
PM7_Global_Hardness_ev	4.3055
PM7_Global_Softness_ev	0.23226106143305075
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.076375
PM7_Electrophilicity_ev	2.652841743119266
OPENEYE_Name	[5-(2-azaniumylethyl)-2-hydroxy-phenyl] sulfate
SMILES	c1cc(c(cc1CC[NH3+])OS(=O)(=O)[O-])O
Canonical_SMILES	[NH3+]CCc1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/f/h9H
InChI_3D	1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/p+1
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,12,10,11,13,14,15/E:(11,12,13)/F:m/E:m/CRV:15.6/rA:26nCCCCCCCCN+OOOO-OSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s5;;s6;d10d11s13s14;s1;s2;s3;s7;s7;s8;s8;s9;s9;s12;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;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;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;-2.1673,1.7489,0;3.896,-1.2569,0;
Duplicates	ChEBI37946_p7;ChEBI133524
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37946_p7.sdf