CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32033_m2 (9989)

Formula C₇H₇O₅S

MW 203.19

InChIKey QDRCGSIKAHSALR-VEGHCYHJNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 1.7283

PSA 92.21

MR 44.8158

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.71687

PM7_Total_Energy_ev -2608.9666

PM7_Electronic_Energy_ev -12959.85996

PM7_Dipole_Debye 9.8492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.572

PM7_LUMO_Energy_ev 3.236

PM7_COSMO_Area_square_ang 202.09

PM7_COSMO_Volue_cubic_ang 204.97

PM7_Electron_Affinity_ev -3.236

PM7_Ionization_Energy_ev 5.572

PM7_Energy_Gap_ev 8.808

PM7_Global_Hardness_ev 4.404

PM7_Global_Softness_ev 0.22706630336058128

PM7_Chemical_Potential_ev -1.168

PM7_Electronigativity_ev 1.168

PM7_Back_Donation_Energy_ev -1.101

PM7_Electrophilicity_ev 0.15488465031789284

OPENEYE_Name 4-hydroxy-3-methoxy-benzenesulfonate

SMILES c1cc(cc(c1O)OC)S(=O)(=O)[O-]

Canonical_SMILES COc1cc(ccc1O)S(=O)(=O)O

InChI 1/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)/p-1/fC7H7O5S/q-1

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

AuxInfo 1/1/N:7,2,1,3,6,4,5,11,8,9,10,12,13/E:(9,10,11)/F:m/E:m/CRV:13.6/rA:20nCCCCCCCO-OOOOSHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s4;s5s7;s6s8d9d10;s1;s2;s3;s7;s7;s7;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.433,-1.25,0;

Duplicates ChEBI32033_m2;ChEBI85539

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32033_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32033_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32033_m2.sdf

Formula	C₇H₇O₅S
MW	203.19
InChIKey	QDRCGSIKAHSALR-VEGHCYHJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	1.7283
PSA	92.21
MR	44.8158
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.71687
PM7_Total_Energy_ev	-2608.9666
PM7_Electronic_Energy_ev	-12959.85996
PM7_Dipole_Debye	9.8492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.572
PM7_LUMO_Energy_ev	3.236
PM7_COSMO_Area_square_ang	202.09
PM7_COSMO_Volue_cubic_ang	204.97
PM7_Electron_Affinity_ev	-3.236
PM7_Ionization_Energy_ev	5.572
PM7_Energy_Gap_ev	8.808
PM7_Global_Hardness_ev	4.404
PM7_Global_Softness_ev	0.22706630336058128
PM7_Chemical_Potential_ev	-1.168
PM7_Electronigativity_ev	1.168
PM7_Back_Donation_Energy_ev	-1.101
PM7_Electrophilicity_ev	0.15488465031789284
OPENEYE_Name	4-hydroxy-3-methoxy-benzenesulfonate
SMILES	c1cc(cc(c1O)OC)S(=O)(=O)[O-]
Canonical_SMILES	COc1cc(ccc1O)S(=O)(=O)O
InChI	1/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)/p-1/fC7H7O5S/q-1
InChI_3D	1S/C7H8O5S/c1-12-7-4-5(13(9,10)11)2-3-6(7)8/h2-4,8H,1H3,(H,9,10,11)
AuxInfo	1/1/N:7,2,1,3,6,4,5,11,8,9,10,12,13/E:(9,10,11)/F:m/E:m/CRV:13.6/rA:20nCCCCCCCO-OOOOSHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s4;s5s7;s6s8d9d10;s1;s2;s3;s7;s7;s7;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-.433,-1.25,0;
Duplicates	ChEBI32033_m2;ChEBI85539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32033_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32033_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32033_m2.sdf