CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34729_p7 (11206)

Formula C₈H₁₁NO₅S

MW 233.24

InChIKey DEKNNWJXAQTLFA-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 -138.62502

PM7_Total_Energy_ev -2968.25167

PM7_Electronic_Energy_ev -16725.84669

PM7_Dipole_Debye 32.67929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -1.839

PM7_COSMO_Area_square_ang 231.67

PM7_COSMO_Volue_cubic_ang 243.69

PM7_Electron_Affinity_ev 1.839

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 6.541

PM7_Global_Hardness_ev 3.2705

PM7_Global_Softness_ev 0.30576364470264483

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -0.817625

PM7_Electrophilicity_ev 3.9912842455282065

OPENEYE_Name [4-(2-azaniumylethyl)-2-hydroxy-phenyl] sulfate

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

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

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

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

AuxInfo 1/1/N:1,2,7,8,3,4,6,5,9,12,10,11,13,14,15/E:(11,12,13)/F:m/E:m/CRV:15.6/rA:26nCCCCCCCCN+OOOO-OSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s6;;s5;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;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;-4.1147,1.3681,0;-2.3856,2.3732,0;-3.2502,1.8707,0;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;-.433,3.2604,0;3.896,-1.2569,0;

Duplicates ChEBI34729_p7;ChEBI133529

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34729_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34729_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34729_p7.sdf

Formula	C₈H₁₁NO₅S
MW	233.24
InChIKey	DEKNNWJXAQTLFA-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	-138.62502
PM7_Total_Energy_ev	-2968.25167
PM7_Electronic_Energy_ev	-16725.84669
PM7_Dipole_Debye	32.67929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-1.839
PM7_COSMO_Area_square_ang	231.67
PM7_COSMO_Volue_cubic_ang	243.69
PM7_Electron_Affinity_ev	1.839
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	6.541
PM7_Global_Hardness_ev	3.2705
PM7_Global_Softness_ev	0.30576364470264483
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-0.817625
PM7_Electrophilicity_ev	3.9912842455282065
OPENEYE_Name	[4-(2-azaniumylethyl)-2-hydroxy-phenyl] sulfate
SMILES	c1cc(c(cc1CC[NH3+])O)OS(=O)(=O)[O-]
Canonical_SMILES	[NH3+]CCc1ccc(c(c1)O)OS(=O)(=O)O
InChI	1/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/f/h9H
InChI_3D	1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)/p+1
AuxInfo	1/1/N:1,2,7,8,3,4,6,5,9,12,10,11,13,14,15/E:(11,12,13)/F:m/E:m/CRV:15.6/rA:26nCCCCCCCCN+OOOO-OSHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;s8;;;s6;;s5;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;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;-4.1147,1.3681,0;-2.3856,2.3732,0;-3.2502,1.8707,0;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;-.433,3.2604,0;3.896,-1.2569,0;
Duplicates	ChEBI34729_p7;ChEBI133529
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34729_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34729_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34729_p7.sdf