CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192726 (106282)

Formula C₇H₈O₅S

MW 204.2

InChIKey IGTMFIJOUADBDC-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 1.9576

PSA 81.21

MR 45.1548

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.7491

PM7_Total_Energy_ev -2620.31284

PM7_Electronic_Energy_ev -13044.48809

PM7_Dipole_Debye 2.5885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 207.77

PM7_COSMO_Volue_cubic_ang 208.62

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.6627173824724317

OPENEYE_Name (4-methoxyphenyl) hydrogen sulfate

SMILES c1cc(ccc1OC)OS(=O)(=O)O

Canonical_SMILES COc1ccc(cc1)OS(=O)(=O)O

InChI 1/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H

InChI_3D 1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

AuxInfo 1/1/N:7,1,2,3,4,5,6,8,9,10,11,12,13/E:(2,3)(4,5)(8,9,10)/F:7,1,2,3,4,5,6,10,8,9,11,12,13/E:(2,3)(4,5)(9,10)/CRV:13.6/rA:21nCCCCCCCOOOOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s7;s6;d8d9s10s12;s1;s2;s3;s4;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,-1,0;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;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.1651,4.5104,0;

Duplicates ChEBI192726

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192726.sdf

Formula	C₇H₈O₅S
MW	204.2
InChIKey	IGTMFIJOUADBDC-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	1.9576
PSA	81.21
MR	45.1548
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.7491
PM7_Total_Energy_ev	-2620.31284
PM7_Electronic_Energy_ev	-13044.48809
PM7_Dipole_Debye	2.5885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	207.77
PM7_COSMO_Volue_cubic_ang	208.62
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.6627173824724317
OPENEYE_Name	(4-methoxyphenyl) hydrogen sulfate
SMILES	c1cc(ccc1OC)OS(=O)(=O)O
Canonical_SMILES	COc1ccc(cc1)OS(=O)(=O)O
InChI	1/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)/f/h8H
InChI_3D	1S/C7H8O5S/c1-11-6-2-4-7(5-3-6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
AuxInfo	1/1/N:7,1,2,3,4,5,6,8,9,10,11,12,13/E:(2,3)(4,5)(8,9,10)/F:7,1,2,3,4,5,6,10,8,9,11,12,13/E:(2,3)(4,5)(9,10)/CRV:13.6/rA:21nCCCCCCCOOOOOSHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s7;s6;d8d9s10s12;s1;s2;s3;s4;s7;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,-1,0;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;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-2.1651,4.5104,0;
Duplicates	ChEBI192726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192726.sdf