CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185682 (100283)

Formula C₈H₈O₄S

MW 200.21

InChIKey MTJWPWXISDJJOR-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 2

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 0.84

logP 2.592

PSA 71.98

MR 48.7538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.10205

PM7_Total_Energy_ev -2447.64351

PM7_Electronic_Energy_ev -12471.10039

PM7_Dipole_Debye 2.94923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 211.16

PM7_COSMO_Volue_cubic_ang 216.09

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.008

PM7_Global_Hardness_ev 4.504

PM7_Global_Softness_ev 0.22202486678507993

PM7_Chemical_Potential_ev -5.037

PM7_Electronigativity_ev 5.037

PM7_Back_Donation_Energy_ev -1.126

PM7_Electrophilicity_ev 2.8165374111900534

OPENEYE_Name (3-vinylphenyl) hydrogen sulfate

SMILES c1cc(cc(c1)OS(=O)(=O)O)C=C

Canonical_SMILES C=Cc1cccc(c1)OS(=O)(=O)O

InChI 1/C8H8O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H8O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,9,10,11,12,13/E:(9,10,11)/F:7,8,1,2,3,4,5,6,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:21nCCCCCCCCOOOOSHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5d7;;;;s6;d9d10s11s12;s1;s2;s3;s4;s7;s7;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;2.1662,.2456,0;-2.1651,4.5104,0;

Duplicates ChEBI185682

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185682.sdf

Formula	C₈H₈O₄S
MW	200.21
InChIKey	MTJWPWXISDJJOR-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	2
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	0.84
logP	2.592
PSA	71.98
MR	48.7538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.10205
PM7_Total_Energy_ev	-2447.64351
PM7_Electronic_Energy_ev	-12471.10039
PM7_Dipole_Debye	2.94923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	211.16
PM7_COSMO_Volue_cubic_ang	216.09
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.008
PM7_Global_Hardness_ev	4.504
PM7_Global_Softness_ev	0.22202486678507993
PM7_Chemical_Potential_ev	-5.037
PM7_Electronigativity_ev	5.037
PM7_Back_Donation_Energy_ev	-1.126
PM7_Electrophilicity_ev	2.8165374111900534
OPENEYE_Name	(3-vinylphenyl) hydrogen sulfate
SMILES	c1cc(cc(c1)OS(=O)(=O)O)C=C
Canonical_SMILES	C=Cc1cccc(c1)OS(=O)(=O)O
InChI	1/C8H8O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H8O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h2-6H,1H2,(H,9,10,11)
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,9,10,11,12,13/E:(9,10,11)/F:7,8,1,2,3,4,5,6,11,9,10,12,13/E:(10,11)/CRV:13.6/rA:21nCCCCCCCCOOOOSHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s5d7;;;;s6;d9d10s11s12;s1;s2;s3;s4;s7;s7;s8;s11;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.164,-1.2544,0;2.1662,.2456,0;-2.1651,4.5104,0;
Duplicates	ChEBI185682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185682.sdf