CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14667 (11957)

Formula C₆H₆O₄S

MW 174.17

InChIKey CTYRPMDGLDAWRQ-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 1.949

PSA 71.98

MR 38.6628

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.12387

PM7_Total_Energy_ev -2175.44511

PM7_Electronic_Energy_ev -10000.07939

PM7_Dipole_Debye 3.15384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 178.36

PM7_COSMO_Volue_cubic_ang 175.98

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 9.266

PM7_Global_Hardness_ev 4.633

PM7_Global_Softness_ev 0.2158428663932657

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -1.15825

PM7_Electrophilicity_ev 2.889086552989424

OPENEYE_Name phenyl hydrogen sulfate

SMILES c1ccc(cc1)OS(=O)(=O)O

Canonical_SMILES OS(=O)(=O)Oc1ccccc1

InChI 1/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/f/h7H

InChI_3D 1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,9,7,8,10,11/E:(2,3)(4,5)(8,9)/CRV:11.6/rA:17nCCCCCCOOOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;d7d8s9s10;s1;s2;s3;s4;s5;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,4.5104,0;

Duplicates DB14667

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14667.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14667.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14667.sdf

Formula	C₆H₆O₄S
MW	174.17
InChIKey	CTYRPMDGLDAWRQ-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	1.949
PSA	71.98
MR	38.6628
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.12387
PM7_Total_Energy_ev	-2175.44511
PM7_Electronic_Energy_ev	-10000.07939
PM7_Dipole_Debye	3.15384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	178.36
PM7_COSMO_Volue_cubic_ang	175.98
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	9.266
PM7_Global_Hardness_ev	4.633
PM7_Global_Softness_ev	0.2158428663932657
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-1.15825
PM7_Electrophilicity_ev	2.889086552989424
OPENEYE_Name	phenyl hydrogen sulfate
SMILES	c1ccc(cc1)OS(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)Oc1ccccc1
InChI	1/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/f/h7H
InChI_3D	1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(2,3)(4,5)(7,8,9)/F:1,2,3,4,5,6,9,7,8,10,11/E:(2,3)(4,5)(8,9)/CRV:11.6/rA:17nCCCCCCOOOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;d7d8s9s10;s1;s2;s3;s4;s5;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,4.5104,0;
Duplicates	DB14667
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14667.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14667.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14667.sdf