CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30789 (8939)

Formula C₇H₆O₅S

MW 202.18

InChIKey HWAQOZGATRIYQG-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 1.7123

PSA 100.05

MR 43.2601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.62159

PM7_Total_Energy_ev -2594.21726

PM7_Electronic_Energy_ev -12436.81603

PM7_Dipole_Debye 2.76952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.738

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 198.46

PM7_COSMO_Volue_cubic_ang 201.83

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 10.738

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -6.12

PM7_Electronigativity_ev 6.12

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 4.055262018189692

OPENEYE_Name 4-sulfobenzoic acid

SMILES c1cc(ccc1C(=O)O)S(=O)(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)S(=O)(=O)O

InChI 1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/f/h8,10H

InChI_3D 1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13/E:(1,2)(3,4)(8,9)(10,11,12)/F:1,2,3,4,5,6,7,11,8,12,9,10,13/E:(1,2)(3,4)(11,12)/CRV:13.6/rA:19nCCCCCCCOOOOOSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;s7;;s6d9d10s12;s1;s2;s3;s4;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.866,-1.5,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;-.433,4.2604,0;

Duplicates ChEBI30789

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30789.sdf

Formula	C₇H₆O₅S
MW	202.18
InChIKey	HWAQOZGATRIYQG-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	1.7123
PSA	100.05
MR	43.2601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.62159
PM7_Total_Energy_ev	-2594.21726
PM7_Electronic_Energy_ev	-12436.81603
PM7_Dipole_Debye	2.76952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.738
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	198.46
PM7_COSMO_Volue_cubic_ang	201.83
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	10.738
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-6.12
PM7_Electronigativity_ev	6.12
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	4.055262018189692
OPENEYE_Name	4-sulfobenzoic acid
SMILES	c1cc(ccc1C(=O)O)S(=O)(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)S(=O)(=O)O
InChI	1/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/f/h8,10H
InChI_3D	1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12,13/E:(1,2)(3,4)(8,9)(10,11,12)/F:1,2,3,4,5,6,7,11,8,12,9,10,13/E:(1,2)(3,4)(11,12)/CRV:13.6/rA:19nCCCCCCCOOOOOSHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;s7;;s6d9d10s12;s1;s2;s3;s4;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.866,-1.5,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.866,-2,0;-.433,4.2604,0;
Duplicates	ChEBI30789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30789.sdf