CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11944 (4825)

Formula C₇H₇O₄S

MW 187.19

InChIKey VVQVMHASNBSOOC-VXVZZGCBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 1.5064

PSA 82.98

MR 42.4286

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.09596

PM7_Total_Energy_ev -2313.93389

PM7_Electronic_Energy_ev -10994.35112

PM7_Dipole_Debye 12.54982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.912

PM7_LUMO_Energy_ev 3.38

PM7_COSMO_Area_square_ang 192.61

PM7_COSMO_Volue_cubic_ang 193.58

PM7_Electron_Affinity_ev -3.38

PM7_Ionization_Energy_ev 5.912

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -1.266

PM7_Electronigativity_ev 1.266

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 0.17248773138183385

OPENEYE_Name 4-(hydroxymethyl)benzenesulfonate

SMILES c1cc(ccc1CO)S(=O)(=O)[O-]

Canonical_SMILES OCc1ccc(cc1)S(=O)(=O)O

InChI 1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1/fC7H7O4S/q-1

InChI_3D 1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,11,8,9,10,12/E:(1,2)(3,4)(9,10,11)/F:m/E:m/CRV:12.6/rA:19nCCCCCCCO-OOOSHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7;s6s8d9d10;s1;s2;s3;s4;s7;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;

Duplicates ChEBI11944

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11944.sdf

Formula	C₇H₇O₄S
MW	187.19
InChIKey	VVQVMHASNBSOOC-VXVZZGCBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	1.5064
PSA	82.98
MR	42.4286
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.09596
PM7_Total_Energy_ev	-2313.93389
PM7_Electronic_Energy_ev	-10994.35112
PM7_Dipole_Debye	12.54982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.912
PM7_LUMO_Energy_ev	3.38
PM7_COSMO_Area_square_ang	192.61
PM7_COSMO_Volue_cubic_ang	193.58
PM7_Electron_Affinity_ev	-3.38
PM7_Ionization_Energy_ev	5.912
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-1.266
PM7_Electronigativity_ev	1.266
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	0.17248773138183385
OPENEYE_Name	4-(hydroxymethyl)benzenesulfonate
SMILES	c1cc(ccc1CO)S(=O)(=O)[O-]
Canonical_SMILES	OCc1ccc(cc1)S(=O)(=O)O
InChI	1/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1/fC7H7O4S/q-1
InChI_3D	1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,11,8,9,10,12/E:(1,2)(3,4)(9,10,11)/F:m/E:m/CRV:12.6/rA:19nCCCCCCCO-OOOSHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s7;s6s8d9d10;s1;s2;s3;s4;s7;s7;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.433,-2.25,0;
Duplicates	ChEBI11944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11944.sdf