CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188435 (102763)

Formula C₇H₆O₇S

MW 234.18

InChIKey QDPNFTHYUAKYKM-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 -1.37

logP 1.3528

PSA 129.51

MR 47.6451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.52327

PM7_Total_Energy_ev -3184.56306

PM7_Electronic_Energy_ev -16863.77845

PM7_Dipole_Debye 7.06858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.16

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 209.71

PM7_COSMO_Volue_cubic_ang 217.73

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 10.16

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -5.874

PM7_Electronigativity_ev 5.874

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 4.025183854409706

OPENEYE_Name 2-hydroxy-3-sulfooxy-benzoic acid

SMILES c1cc(c(c(c1)OS(=O)(=O)O)O)C(=O)O

Canonical_SMILES OC(=O)c1cccc(c1O)OS(=O)(=O)O

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

InChI_3D 1S/C7H6O7S/c8-6-4(7(9)10)2-1-3-5(6)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:d1;s1;s2;d3;d4s5;s4;d7;;;s6;s7;;s5;d9d10s13s14;s1;s2;s3;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;-2.5995,1.4976,0;4.1147,1.3681,0;2.3856,2.3732,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;-3.0333,1.7463,0;4.1132,.8681,0;

Duplicates ChEBI188435

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188435.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188435.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188435.sdf

Formula	C₇H₆O₇S
MW	234.18
InChIKey	QDPNFTHYUAKYKM-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	-1.37
logP	1.3528
PSA	129.51
MR	47.6451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.52327
PM7_Total_Energy_ev	-3184.56306
PM7_Electronic_Energy_ev	-16863.77845
PM7_Dipole_Debye	7.06858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.16
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	209.71
PM7_COSMO_Volue_cubic_ang	217.73
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	10.16
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-5.874
PM7_Electronigativity_ev	5.874
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	4.025183854409706
OPENEYE_Name	2-hydroxy-3-sulfooxy-benzoic acid
SMILES	c1cc(c(c(c1)OS(=O)(=O)O)O)C(=O)O
Canonical_SMILES	OC(=O)c1cccc(c1O)OS(=O)(=O)O
InChI	1/C7H6O7S/c8-6-4(7(9)10)2-1-3-5(6)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)/f/h9,11H
InChI_3D	1S/C7H6O7S/c8-6-4(7(9)10)2-1-3-5(6)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:d1;s1;s2;d3;d4s5;s4;d7;;;s6;s7;;s5;d9d10s13s14;s1;s2;s3;s11;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-1.7379,3.0001,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;-2.5995,1.4976,0;4.1147,1.3681,0;2.3856,2.3732,0;3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,3.2604,0;-3.0333,1.7463,0;4.1132,.8681,0;
Duplicates	ChEBI188435
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188435.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188435.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188435.sdf