CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188412 (102742)

Formula C₈H₁₀O₅S

MW 218.22

InChIKey KHZCNGJFSKSSIJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.06

logP 2.217

PSA 92.21

MR 50.4588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.13582

PM7_Total_Energy_ev -2770.70993

PM7_Electronic_Energy_ev -15105.80111

PM7_Dipole_Debye 7.06529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 219.44

PM7_COSMO_Volue_cubic_ang 228.41

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 9.004

PM7_Global_Hardness_ev 4.502

PM7_Global_Softness_ev 0.22212350066637052

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.1255

PM7_Electrophilicity_ev 2.969706908040871

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

SMILES c1cc(c(cc1CC)OS(=O)(=O)O)O

Canonical_SMILES CCc1ccc(c(c1)OS(=O)(=O)O)O

InChI 1/C8H10O5S/c1-2-6-3-4-7(9)8(5-6)13-14(10,11)12/h3-5,9H,2H2,1H3,(H,10,11,12)/f/h10H

InChI_3D 1S/C8H10O5S/c1-2-6-3-4-7(9)8(5-6)13-14(10,11)12/h3-5,9H,2H2,1H3,(H,10,11,12)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,11,9,10,12,13,14/E:(10,11,12)/F:7,8,1,2,3,4,5,6,11,12,9,10,13,14/E:(11,12)/CRV:14.6/rA:24nCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;;;s5;;s6;d9d10s12s13;s1;s2;s3;s7;s7;s7;s8;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;1.7328,-.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;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;2.1654,-.2544,0;1.9834,.4289,0;-2.1673,1.7489,0;2.1651,4.5104,0;

Duplicates ChEBI188412

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188412.sdf

Formula	C₈H₁₀O₅S
MW	218.22
InChIKey	KHZCNGJFSKSSIJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.06
logP	2.217
PSA	92.21
MR	50.4588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.13582
PM7_Total_Energy_ev	-2770.70993
PM7_Electronic_Energy_ev	-15105.80111
PM7_Dipole_Debye	7.06529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	219.44
PM7_COSMO_Volue_cubic_ang	228.41
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	9.004
PM7_Global_Hardness_ev	4.502
PM7_Global_Softness_ev	0.22212350066637052
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.1255
PM7_Electrophilicity_ev	2.969706908040871
OPENEYE_Name	(5-ethyl-2-hydroxy-phenyl) hydrogen sulfate
SMILES	c1cc(c(cc1CC)OS(=O)(=O)O)O
Canonical_SMILES	CCc1ccc(c(c1)OS(=O)(=O)O)O
InChI	1/C8H10O5S/c1-2-6-3-4-7(9)8(5-6)13-14(10,11)12/h3-5,9H,2H2,1H3,(H,10,11,12)/f/h10H
InChI_3D	1S/C8H10O5S/c1-2-6-3-4-7(9)8(5-6)13-14(10,11)12/h3-5,9H,2H2,1H3,(H,10,11,12)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,11,9,10,12,13,14/E:(10,11,12)/F:7,8,1,2,3,4,5,6,11,12,9,10,13,14/E:(11,12)/CRV:14.6/rA:24nCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4s7;;;s5;;s6;d9d10s12s13;s1;s2;s3;s7;s7;s7;s8;s8;s11;s12;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.2315,-.8691,0;1.7328,-.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;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;2.1654,-.2544,0;1.9834,.4289,0;-2.1673,1.7489,0;2.1651,4.5104,0;
Duplicates	ChEBI188412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188412.sdf