CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191380 (105204)

Formula C₈H₁₀O₄S

MW 202.22

InChIKey APHMMCXRJZOPMO-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 -155.23959

PM7_Total_Energy_ev -2475.76596

PM7_Electronic_Energy_ev -13149.72446

PM7_Dipole_Debye 3.64901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 211.24

PM7_COSMO_Volue_cubic_ang 219.84

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.774587452471483

OPENEYE_Name (2,4-dimethylphenyl) hydrogen sulfate

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

Canonical_SMILES Cc1ccc(c(c1)C)OS(=O)(=O)O

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

InChI_3D 1S/C8H10O4S/c1-6-3-4-8(7(2)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;s3;s2d5;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;0,-1,0;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;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.1651,4.5104,0;

Duplicates ChEBI191380

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191380.sdf

Formula	C₈H₁₀O₄S
MW	202.22
InChIKey	APHMMCXRJZOPMO-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	-155.23959
PM7_Total_Energy_ev	-2475.76596
PM7_Electronic_Energy_ev	-13149.72446
PM7_Dipole_Debye	3.64901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	211.24
PM7_COSMO_Volue_cubic_ang	219.84
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.774587452471483
OPENEYE_Name	(2,4-dimethylphenyl) hydrogen sulfate
SMILES	c1cc(c(cc1C)C)OS(=O)(=O)O
Canonical_SMILES	Cc1ccc(c(c1)C)OS(=O)(=O)O
InChI	1/C8H10O4S/c1-6-3-4-8(7(2)5-6)12-13(9,10)11/h3-5H,1-2H3,(H,9,10,11)/f/h9H
InChI_3D	1S/C8H10O4S/c1-6-3-4-8(7(2)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;s3;s2d5;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;0,-1,0;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;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-2.1651,4.5104,0;
Duplicates	ChEBI191380
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191380.sdf