CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11987 (4833)

Formula C₇H₅O₄S

MW 185.17

InChIKey XSAOGXMGZVFIIE-ZYBGPHMDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 1.8266

PSA 79.82

MR 41.6883

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.53779

PM7_Total_Energy_ev -2286.82561

PM7_Electronic_Energy_ev -10520.20939

PM7_Dipole_Debye 8.46468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.219

PM7_LUMO_Energy_ev 2.187

PM7_COSMO_Area_square_ang 186.96

PM7_COSMO_Volue_cubic_ang 188.27

PM7_Electron_Affinity_ev -2.187

PM7_Ionization_Energy_ev 6.219

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -2.016

PM7_Electronigativity_ev 2.016

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 0.48349464668094216

OPENEYE_Name 4-formylbenzenesulfonate

SMILES c1cc(ccc1C=O)S(=O)(=O)[O-]

Canonical_SMILES O=Cc1ccc(cc1)S(=O)(=O)O

InChI 1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1/fC7H5O4S/q-1

InChI_3D 1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)

AuxInfo 1/1/N:1,2,3,4,7,5,6,9,8,10,11,12/E:(1,2)(3,4)(9,10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCCO-OOOSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d7;;;s6s8d10d11;s1;s2;s3;s4;s7;/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;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;

Duplicates ChEBI11987

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11987.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11987.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11987.sdf

Formula	C₇H₅O₄S
MW	185.17
InChIKey	XSAOGXMGZVFIIE-ZYBGPHMDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	1.8266
PSA	79.82
MR	41.6883
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.53779
PM7_Total_Energy_ev	-2286.82561
PM7_Electronic_Energy_ev	-10520.20939
PM7_Dipole_Debye	8.46468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.219
PM7_LUMO_Energy_ev	2.187
PM7_COSMO_Area_square_ang	186.96
PM7_COSMO_Volue_cubic_ang	188.27
PM7_Electron_Affinity_ev	-2.187
PM7_Ionization_Energy_ev	6.219
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-2.016
PM7_Electronigativity_ev	2.016
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	0.48349464668094216
OPENEYE_Name	4-formylbenzenesulfonate
SMILES	c1cc(ccc1C=O)S(=O)(=O)[O-]
Canonical_SMILES	O=Cc1ccc(cc1)S(=O)(=O)O
InChI	1/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1/fC7H5O4S/q-1
InChI_3D	1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)
AuxInfo	1/1/N:1,2,3,4,7,5,6,9,8,10,11,12/E:(1,2)(3,4)(9,10,11)/F:m/E:m/CRV:12.6/rA:17nCCCCCCCO-OOOSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;d7;;;s6s8d10d11;s1;s2;s3;s4;s7;/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;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;
Duplicates	ChEBI11987
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11987.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11987.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11987.sdf