CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI225282_s0 (108688)

Formula C₈H₈O₅S

MW 216.21

InChIKey USNMCXDGQQVYSW-FLKJISBTNA-N

Entry_Date 2023-11-01

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 -187.27488

PM7_Total_Energy_ev -2743.97952

PM7_Electronic_Energy_ev -14737.00664

PM7_Dipole_Debye 4.91828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.154

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 208.18

PM7_COSMO_Volue_cubic_ang 224.71

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 10.154

PM7_Energy_Gap_ev 9.635

PM7_Global_Hardness_ev 4.8175

PM7_Global_Softness_ev 0.2075765438505449

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.204375

PM7_Electrophilicity_ev 2.9557065127140634

OPENEYE_Name (2~{S})-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-/m0/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 ChEBI225282_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000225250-0000225499/ChEBI225282_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000225250-0000225499/ChEBI225282_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000225250-0000225499/ChEBI225282_s0.sdf

Formula	C₈H₈O₅S
MW	216.21
InChIKey	USNMCXDGQQVYSW-FLKJISBTNA-N
Entry_Date	2023-11-01
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	-187.27488
PM7_Total_Energy_ev	-2743.97952
PM7_Electronic_Energy_ev	-14737.00664
PM7_Dipole_Debye	4.91828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.154
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	208.18
PM7_COSMO_Volue_cubic_ang	224.71
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	10.154
PM7_Energy_Gap_ev	9.635
PM7_Global_Hardness_ev	4.8175
PM7_Global_Softness_ev	0.2075765438505449
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.204375
PM7_Electrophilicity_ev	2.9557065127140634
OPENEYE_Name	(2~{S})-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-/m0/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	ChEBI225282_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000225250-0000225499/ChEBI225282_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000225250-0000225499/ChEBI225282_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000225250-0000225499/ChEBI225282_s0.sdf