CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193842 (107167)

Formula C₁₀H₁₀O₅S

MW 242.25

InChIKey RCCWIGCSJIEAQE-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 5

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 0.41

logP 2.5512

PSA 89.05

MR 58.5678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.55613

PM7_Total_Energy_ev -3015.59439

PM7_Electronic_Energy_ev -16551.17461

PM7_Dipole_Debye 2.39274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.836

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 250.42

PM7_COSMO_Volue_cubic_ang 262.32

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.836

PM7_Energy_Gap_ev 9.144

PM7_Global_Hardness_ev 4.572

PM7_Global_Softness_ev 0.21872265966754156

PM7_Chemical_Potential_ev -5.264

PM7_Electronigativity_ev 5.264

PM7_Back_Donation_Energy_ev -1.143

PM7_Electrophilicity_ev 3.030369203849519

OPENEYE_Name [4-[(~{Z})-2-methyl-3-oxo-prop-1-enyl]phenyl] hydrogen sulfate

SMILES c1cc(ccc1C=C(C=O)C)OS(=O)(=O)O

Canonical_SMILES O=C/C(=Cc1ccc(cc1)OS(=O)(=O)O)/C

InChI 1/C10H10O5S/c1-8(7-11)6-9-2-4-10(5-3-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C10H10O5S/c1-8(7-11)6-9-2-4-10(5-3-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/b8-6-

AuxInfo 1/1/N:10,1,2,3,4,7,8,9,5,6,11,12,13,14,15,16/E:(2,3)(4,5)(12,13,14)/F:10,1,2,3,4,7,8,9,5,6,11,14,12,13,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w7s8;s9;d8;;;;s6;d12d13s14s15;s1;s2;s3;s4;s7;s8;s10;s10;s10;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.7321,-1,0;-.866,-1.5,0;-.866,-2.5,0;-2.5981,-1.5,0;-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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.7321,-.5,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-2.1651,4.5104,0;

Duplicates ChEBI193842

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193842.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193842.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193842.sdf

Formula	C₁₀H₁₀O₅S
MW	242.25
InChIKey	RCCWIGCSJIEAQE-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	5
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	0.41
logP	2.5512
PSA	89.05
MR	58.5678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.55613
PM7_Total_Energy_ev	-3015.59439
PM7_Electronic_Energy_ev	-16551.17461
PM7_Dipole_Debye	2.39274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.836
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	250.42
PM7_COSMO_Volue_cubic_ang	262.32
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.836
PM7_Energy_Gap_ev	9.144
PM7_Global_Hardness_ev	4.572
PM7_Global_Softness_ev	0.21872265966754156
PM7_Chemical_Potential_ev	-5.264
PM7_Electronigativity_ev	5.264
PM7_Back_Donation_Energy_ev	-1.143
PM7_Electrophilicity_ev	3.030369203849519
OPENEYE_Name	[4-[(~{Z})-2-methyl-3-oxo-prop-1-enyl]phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C=C(C=O)C)OS(=O)(=O)O
Canonical_SMILES	O=C/C(=Cc1ccc(cc1)OS(=O)(=O)O)/C
InChI	1/C10H10O5S/c1-8(7-11)6-9-2-4-10(5-3-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C10H10O5S/c1-8(7-11)6-9-2-4-10(5-3-9)15-16(12,13)14/h2-7H,1H3,(H,12,13,14)/b8-6-
AuxInfo	1/1/N:10,1,2,3,4,7,8,9,5,6,11,12,13,14,15,16/E:(2,3)(4,5)(12,13,14)/F:10,1,2,3,4,7,8,9,5,6,11,14,12,13,15,16/E:(2,3)(4,5)(13,14)/CRV:16.6/rA:26nCCCCCCCCCCOOOOOSHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;w7s8;s9;d8;;;;s6;d12d13s14s15;s1;s2;s3;s4;s7;s8;s10;s10;s10;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-1.7321,-1,0;-.866,-1.5,0;-.866,-2.5,0;-2.5981,-1.5,0;-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;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.7321,-.5,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-2.1651,4.5104,0;
Duplicates	ChEBI193842
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193842.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193842.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193842.sdf