CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01866 (2101)

Formula C₈H₈O₅S

MW 216.21

InChIKey USNMCXDGQQVYSW-FLKJISBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 -0.09

logP 1.7809

PSA 100.05

MR 48.5226

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.28382

PM7_Total_Energy_ev -2743.97948

PM7_Electronic_Energy_ev -14737.24606

PM7_Dipole_Debye 4.92747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 207.89

PM7_COSMO_Volue_cubic_ang 224.03

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 9.634

PM7_Global_Hardness_ev 4.817

PM7_Global_Softness_ev 0.2075980900975711

PM7_Chemical_Potential_ev -5.337

PM7_Electronigativity_ev 5.337

PM7_Back_Donation_Energy_ev -1.20425

PM7_Electrophilicity_ev 2.9565672617811916

OPENEYE_Name (2~{R})-2-phenyl-2-sulfo-acetic acid

SMILES c1ccc(cc1)C(C(=O)O)S(=O)(=O)O

Canonical_SMILES OC(=O)[C@H](S(=O)(=O)O)c1ccccc1

InChI 1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/f/h9,11H

InChI_3D 1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,12,10,11,13,14/E:(2,3)(4,5)(9,10)(11,12,13)/F:1,2,3,4,5,6,8,7,12,9,13,10,11,14/E:(2,3)(4,5)(12,13)/CRV:14.6/rA:22cCCCCCCCCOOOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;;s7;;s8d10d11s13;s1;s2;s3;s4;s5;s8;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;0,3.7604,0;1.5,2.8944,0;-1,4.7604,0;1,4.7604,0;1.5,4.6264,0;0,5.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.7604,0;2,4.6264,0;-.433,6.0104,0;

Duplicates DB01866

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01866.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01866.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01866.sdf

Formula	C₈H₈O₅S
MW	216.21
InChIKey	USNMCXDGQQVYSW-FLKJISBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	-0.09
logP	1.7809
PSA	100.05
MR	48.5226
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.28382
PM7_Total_Energy_ev	-2743.97948
PM7_Electronic_Energy_ev	-14737.24606
PM7_Dipole_Debye	4.92747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	207.89
PM7_COSMO_Volue_cubic_ang	224.03
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	9.634
PM7_Global_Hardness_ev	4.817
PM7_Global_Softness_ev	0.2075980900975711
PM7_Chemical_Potential_ev	-5.337
PM7_Electronigativity_ev	5.337
PM7_Back_Donation_Energy_ev	-1.20425
PM7_Electrophilicity_ev	2.9565672617811916
OPENEYE_Name	(2~{R})-2-phenyl-2-sulfo-acetic acid
SMILES	c1ccc(cc1)C(C(=O)O)S(=O)(=O)O
Canonical_SMILES	OC(=O)[C@H](S(=O)(=O)O)c1ccccc1
InChI	1/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/f/h9,11H
InChI_3D	1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,12,10,11,13,14/E:(2,3)(4,5)(9,10)(11,12,13)/F:1,2,3,4,5,6,8,7,12,9,13,10,11,14/E:(2,3)(4,5)(12,13)/CRV:14.6/rA:22cCCCCCCCCOOOOOSHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;;s7;;s8d10d11s13;s1;s2;s3;s4;s5;s8;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,3.7604,0;0,3.7604,0;1.5,2.8944,0;-1,4.7604,0;1,4.7604,0;1.5,4.6264,0;0,5.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.7604,0;2,4.6264,0;-.433,6.0104,0;
Duplicates	DB01866
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01866.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01866.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01866.sdf