CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101626 (1736)

Formula C₇H₅FO₄S

MW 204.17

InChIKey DJUJJHDCOUPERR-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 2.1238

PSA 79.82

MR 41.7393

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.0043

PM7_Total_Energy_ev -2750.91337

PM7_Electronic_Energy_ev -12551.29752

PM7_Dipole_Debye 3.37459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.952

PM7_LUMO_Energy_ev -1.707

PM7_COSMO_Area_square_ang 196.44

PM7_COSMO_Volue_cubic_ang 199.26

PM7_Electron_Affinity_ev 1.707

PM7_Ionization_Energy_ev 10.952

PM7_Energy_Gap_ev 9.245

PM7_Global_Hardness_ev 4.6225

PM7_Global_Softness_ev 0.21633315305570577

PM7_Chemical_Potential_ev -6.3295

PM7_Electronigativity_ev 6.3295

PM7_Back_Donation_Energy_ev -1.155625

PM7_Electrophilicity_ev 4.333431070849108

OPENEYE_Name 4-fluorosulfonylbenzoic acid

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

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

InChI 1/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H

InChI_3D 1S/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,12,8,11,9,10,13/E:(1,2)(3,4)(9,10)(11,12)/F:1,2,3,4,5,6,7,12,11,8,9,10,13/E:(1,2)(3,4)(11,12)/CRV:13.6/rA:18nCCCCCCCOOOOFSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;s7;;s6d9d10s12;s1;s2;s3;s4;s11;/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;

Duplicates CHEMBL101626

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101626.sdf

Formula	C₇H₅FO₄S
MW	204.17
InChIKey	DJUJJHDCOUPERR-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	2.1238
PSA	79.82
MR	41.7393
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.0043
PM7_Total_Energy_ev	-2750.91337
PM7_Electronic_Energy_ev	-12551.29752
PM7_Dipole_Debye	3.37459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.952
PM7_LUMO_Energy_ev	-1.707
PM7_COSMO_Area_square_ang	196.44
PM7_COSMO_Volue_cubic_ang	199.26
PM7_Electron_Affinity_ev	1.707
PM7_Ionization_Energy_ev	10.952
PM7_Energy_Gap_ev	9.245
PM7_Global_Hardness_ev	4.6225
PM7_Global_Softness_ev	0.21633315305570577
PM7_Chemical_Potential_ev	-6.3295
PM7_Electronigativity_ev	6.3295
PM7_Back_Donation_Energy_ev	-1.155625
PM7_Electrophilicity_ev	4.333431070849108
OPENEYE_Name	4-fluorosulfonylbenzoic acid
SMILES	c1cc(ccc1C(=O)O)S(=O)(=O)F
Canonical_SMILES	OC(=O)c1ccc(cc1)S(=O)(=O)F
InChI	1/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/f/h9H
InChI_3D	1S/C7H5FO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,12,8,11,9,10,13/E:(1,2)(3,4)(9,10)(11,12)/F:1,2,3,4,5,6,7,12,11,8,9,10,13/E:(1,2)(3,4)(11,12)/CRV:13.6/rA:18nCCCCCCCOOOOFSHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;s7;;s6d9d10s12;s1;s2;s3;s4;s11;/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;
Duplicates	CHEMBL101626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101626.sdf