CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193843 (107168)

Formula C₁₀H₁₀O₅S

MW 242.25

InChIKey LXWJHOYGIMTUHC-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 2.1691

PSA 89.05

MR 57.9678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.60645

PM7_Total_Energy_ev -3015.45921

PM7_Electronic_Energy_ev -16024.09259

PM7_Dipole_Debye 4.43314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev -1.047

PM7_COSMO_Area_square_ang 259.62

PM7_COSMO_Volue_cubic_ang 261.22

PM7_Electron_Affinity_ev 1.047

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 8.869

PM7_Global_Hardness_ev 4.4345

PM7_Global_Softness_ev 0.22550456646747097

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -1.108625

PM7_Electrophilicity_ev 3.38785006765137

OPENEYE_Name [(~{E})-2-oxo-4-phenyl-but-3-enyl] hydrogen sulfate

SMILES c1ccc(cc1)C=CC(=O)COS(=O)(=O)O

Canonical_SMILES O=C(/C=C/c1ccccc1)COS(=O)(=O)O

InChI 1/C10H10O5S/c11-10(8-15-16(12,13)14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H10O5S/c11-10(8-15-16(12,13)14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)/b7-6+

AuxInfo 1/1/N:1,2,3,4,5,7,8,10,6,9,11,12,13,14,15,16/E:(2,3)(4,5)(12,13,14)/F:1,2,3,4,5,7,8,10,6,9,11,14,12,13,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;d9;;;;s10;d12d13s14s15;s1;s2;s3;s4;s5;s7;s8;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,5.0104,0;-3.9641,5.1444,0;-2.9641,6.8764,0;-4.3301,6.5104,0;-2.5981,5.5104,0;-3.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-4.7631,6.2604,0;

Duplicates ChEBI193843

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193843.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193843.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193843.sdf

Formula	C₁₀H₁₀O₅S
MW	242.25
InChIKey	LXWJHOYGIMTUHC-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	2.1691
PSA	89.05
MR	57.9678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.60645
PM7_Total_Energy_ev	-3015.45921
PM7_Electronic_Energy_ev	-16024.09259
PM7_Dipole_Debye	4.43314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	-1.047
PM7_COSMO_Area_square_ang	259.62
PM7_COSMO_Volue_cubic_ang	261.22
PM7_Electron_Affinity_ev	1.047
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	8.869
PM7_Global_Hardness_ev	4.4345
PM7_Global_Softness_ev	0.22550456646747097
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-1.108625
PM7_Electrophilicity_ev	3.38785006765137
OPENEYE_Name	[(~{E})-2-oxo-4-phenyl-but-3-enyl] hydrogen sulfate
SMILES	c1ccc(cc1)C=CC(=O)COS(=O)(=O)O
Canonical_SMILES	O=C(/C=C/c1ccccc1)COS(=O)(=O)O
InChI	1/C10H10O5S/c11-10(8-15-16(12,13)14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H10O5S/c11-10(8-15-16(12,13)14)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13,14)/b7-6+
AuxInfo	1/1/N:1,2,3,4,5,7,8,10,6,9,11,12,13,14,15,16/E:(2,3)(4,5)(12,13,14)/F:1,2,3,4,5,7,8,10,6,9,11,14,12,13,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;s9;d9;;;;s10;d12d13s14s15;s1;s2;s3;s4;s5;s7;s8;s10;s10;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,5.0104,0;-3.9641,5.1444,0;-2.9641,6.8764,0;-4.3301,6.5104,0;-2.5981,5.5104,0;-3.4641,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-4.7631,6.2604,0;
Duplicates	ChEBI193843
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193843.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193843.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193843.sdf