CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189721 (103869)

Formula C₇H₆O₇S

MW 234.18

InChIKey NDZHPENMJGDGPX-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.93

logP 1.3528

PSA 129.51

MR 47.6451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.02344

PM7_Total_Energy_ev -3184.52683

PM7_Electronic_Energy_ev -16258.26638

PM7_Dipole_Debye 3.46623

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 221.15

PM7_COSMO_Volue_cubic_ang 224.87

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 8.683

PM7_Global_Hardness_ev 4.3415

PM7_Global_Softness_ev 0.23033513762524474

PM7_Chemical_Potential_ev -5.5865

PM7_Electronigativity_ev 5.5865

PM7_Back_Donation_Energy_ev -1.085375

PM7_Electrophilicity_ev 3.594262610848785

OPENEYE_Name 3-hydroxy-5-sulfooxy-benzoic acid

SMILES c1c(cc(cc1O)OS(=O)(=O)O)C(=O)O

Canonical_SMILES Oc1cc(cc(c1)C(=O)O)OS(=O)(=O)O

InChI 1/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)/f/h9,11H

InChI_3D 1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,11,8,12,9,10,13,14,15/E:(9,10)(11,12,13)/F:1,2,3,4,5,6,7,11,12,8,13,9,10,14,15/E:(12,13)/CRV:15.6/rA:21nCCCCCCCOOOOOOOSHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;d7;;;s5;s7;;s6;d9d10s13s14;s1;s2;s3;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;-1.366,3.3944,0;-.366,5.1264,0;1.7328,-.0038,0;-1.7313,-1.0038,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-2.164,-1.2544,0;-2.1651,4.5104,0;

Duplicates ChEBI189721

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189721.sdf

Formula	C₇H₆O₇S
MW	234.18
InChIKey	NDZHPENMJGDGPX-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.93
logP	1.3528
PSA	129.51
MR	47.6451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.02344
PM7_Total_Energy_ev	-3184.52683
PM7_Electronic_Energy_ev	-16258.26638
PM7_Dipole_Debye	3.46623
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	221.15
PM7_COSMO_Volue_cubic_ang	224.87
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	8.683
PM7_Global_Hardness_ev	4.3415
PM7_Global_Softness_ev	0.23033513762524474
PM7_Chemical_Potential_ev	-5.5865
PM7_Electronigativity_ev	5.5865
PM7_Back_Donation_Energy_ev	-1.085375
PM7_Electrophilicity_ev	3.594262610848785
OPENEYE_Name	3-hydroxy-5-sulfooxy-benzoic acid
SMILES	c1c(cc(cc1O)OS(=O)(=O)O)C(=O)O
Canonical_SMILES	Oc1cc(cc(c1)C(=O)O)OS(=O)(=O)O
InChI	1/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)/f/h9,11H
InChI_3D	1S/C7H6O7S/c8-5-1-4(7(9)10)2-6(3-5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,11,8,12,9,10,13,14,15/E:(9,10)(11,12,13)/F:1,2,3,4,5,6,7,11,12,8,13,9,10,14,15/E:(12,13)/CRV:15.6/rA:21nCCCCCCCOOOOOOOSHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;d7;;;s5;s7;;s6;d9d10s13s14;s1;s2;s3;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;-2.5995,.495,0;-1.366,3.3944,0;-.366,5.1264,0;1.7328,-.0038,0;-1.7313,-1.0038,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;-2.164,-1.2544,0;-2.1651,4.5104,0;
Duplicates	ChEBI189721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189721.sdf