CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191382 (105206)

Formula C₈H₁₀O₄S

MW 202.22

InChIKey CLCCTVXAPVYLKM-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

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 0.54

logP 2.5658

PSA 71.98

MR 48.5948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.28783

PM7_Total_Energy_ev -2475.76565

PM7_Electronic_Energy_ev -13199.65303

PM7_Dipole_Debye 3.12159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 212.43

PM7_COSMO_Volue_cubic_ang 222.09

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 2.8036198460847097

OPENEYE_Name (2,5-dimethylphenyl) hydrogen sulfate

SMILES c1cc(c(cc1C)OS(=O)(=O)O)C

Canonical_SMILES Cc1ccc(cc1OS(=O)(=O)O)C

InChI 1/C8H10O4S/c1-6-3-4-7(2)8(5-6)12-13(9,10)11/h3-5H,1-2H3,(H,9,10,11)/f/h9H

InChI_3D 1S/C8H10O4S/c1-6-3-4-7(2)8(5-6)12-13(9,10)11/h3-5H,1-2H3,(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:23nCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;;;;s6;d9d10s11s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1651,4.5104,0;

Duplicates ChEBI191382

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191382.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191382.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191382.sdf

Formula	C₈H₁₀O₄S
MW	202.22
InChIKey	CLCCTVXAPVYLKM-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
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	0.54
logP	2.5658
PSA	71.98
MR	48.5948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.28783
PM7_Total_Energy_ev	-2475.76565
PM7_Electronic_Energy_ev	-13199.65303
PM7_Dipole_Debye	3.12159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	212.43
PM7_COSMO_Volue_cubic_ang	222.09
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	2.8036198460847097
OPENEYE_Name	(2,5-dimethylphenyl) hydrogen sulfate
SMILES	c1cc(c(cc1C)OS(=O)(=O)O)C
Canonical_SMILES	Cc1ccc(cc1OS(=O)(=O)O)C
InChI	1/C8H10O4S/c1-6-3-4-7(2)8(5-6)12-13(9,10)11/h3-5H,1-2H3,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H10O4S/c1-6-3-4-7(2)8(5-6)12-13(9,10)11/h3-5H,1-2H3,(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:23nCCCCCCCCOOOOSHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;;;;s6;d9d10s11s12;s1;s2;s3;s7;s7;s7;s8;s8;s8;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1651,4.5104,0;
Duplicates	ChEBI191382
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191382.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191382.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191382.sdf