CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189743 (103888)

Formula C₈H₁₀O₆S

MW 234.22

InChIKey BZTHVCCNFBAISK-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP 1.1894

PSA 112.44

MR 51.6206

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.53357

PM7_Total_Energy_ev -3065.78569

PM7_Electronic_Energy_ev -16871.4714

PM7_Dipole_Debye 5.99616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.639

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 228.62

PM7_COSMO_Volue_cubic_ang 239.02

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 9.639

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -5.1345

PM7_Electronigativity_ev 5.1345

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.9263059440559442

OPENEYE_Name [2-hydroxy-5-(2-hydroxyethyl)phenyl] hydrogen sulfate

SMILES c1cc(c(cc1CCO)OS(=O)(=O)O)O

Canonical_SMILES OCCc1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)/f/h11H

InChI_3D 1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,12,11,9,10,13,14,15/E:(11,12,13)/F:1,2,7,8,3,4,5,6,12,11,13,9,10,14,15/E:(12,13)/CRV:15.6/rA:25nCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;;s5;s8;;s6;d9d10s13s14;s1;s2;s3;s7;s7;s8;s8;s11;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;2.5981,-.505,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;3.4634,-1.0063,0;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;-2.1673,1.7489,0;3.8968,-.7569,0;2.1651,4.5104,0;

Duplicates ChEBI189743

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189743.sdf

Formula	C₈H₁₀O₆S
MW	234.22
InChIKey	BZTHVCCNFBAISK-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	1.1894
PSA	112.44
MR	51.6206
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.53357
PM7_Total_Energy_ev	-3065.78569
PM7_Electronic_Energy_ev	-16871.4714
PM7_Dipole_Debye	5.99616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.639
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	228.62
PM7_COSMO_Volue_cubic_ang	239.02
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	9.639
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-5.1345
PM7_Electronigativity_ev	5.1345
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.9263059440559442
OPENEYE_Name	[2-hydroxy-5-(2-hydroxyethyl)phenyl] hydrogen sulfate
SMILES	c1cc(c(cc1CCO)OS(=O)(=O)O)O
Canonical_SMILES	OCCc1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)/f/h11H
InChI_3D	1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,12,11,9,10,13,14,15/E:(11,12,13)/F:1,2,7,8,3,4,5,6,12,11,13,9,10,14,15/E:(12,13)/CRV:15.6/rA:25nCCCCCCCCOOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;;s5;s8;;s6;d9d10s13s14;s1;s2;s3;s7;s7;s8;s8;s11;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;2.5981,-.505,0;1.366,3.3944,0;.366,5.1264,0;-1.735,2.0001,0;3.4634,-1.0063,0;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;-2.1673,1.7489,0;3.8968,-.7569,0;2.1651,4.5104,0;
Duplicates	ChEBI189743
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189743.sdf