CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178081 (94249)

Formula C₁₆H₁₈O₄S

MW 306.38

InChIKey VYHOQNBQODHWTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.5948

PSA 60.98

MR 82.65

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.77

PM7_Total_Energy_ev -3565.78119

PM7_Electronic_Energy_ev -26316.24323

PM7_Dipole_Debye 4.10109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 307.01

PM7_COSMO_Volue_cubic_ang 365.05

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -5.1485

PM7_Electronigativity_ev 5.1485

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 3.014562976231093

OPENEYE_Name bis(2-ethylphenyl) sulfate

SMILES c1ccc(c(c1)CC)OS(=O)(=O)Oc2ccccc2CC

Canonical_SMILES CCc1ccccc1OS(=O)(=O)Oc1ccccc1CC

InChI 1/C16H18O4S/c1-3-13-9-5-7-11-15(13)19-21(17,18)20-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3

InChI_3D 1S/C16H18O4S/c1-3-13-9-5-7-11-15(13)19-21(17,18)20-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:21.6/rA:39nCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s13;s10s14;;;s11;s12;d17d18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-1.7321,8.5208,0;-.8675,.4975,0;-.8646,8.0233,0;.8675,.4975,0;-2.5996,8.0233,0;-.8675,1.5027,0;-.8646,7.0181,0;.8675,1.5027,0;-2.5996,7.0181,0;0,2.0104,0;-1.7321,6.5104,0;2.6025,2.4976,0;-4.3345,6.0232,0;1.735,2.0001,0;-3.467,6.5207,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;0,-.5,0;-1.7321,9.0208,0;-1.3001,.2469,0;-.4319,8.2739,0;1.3001,.2469,0;-3.0322,8.2739,0;-1.3012,1.7514,0;-.4308,6.7694,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-4.0858,5.5895,0;-4.5833,6.457,0;-4.7683,5.7745,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2183,6.0869,0;-3.7158,6.9544,0;

Duplicates ChEBI178081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178081.sdf

Formula	C₁₆H₁₈O₄S
MW	306.38
InChIKey	VYHOQNBQODHWTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.5948
PSA	60.98
MR	82.65
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.77
PM7_Total_Energy_ev	-3565.78119
PM7_Electronic_Energy_ev	-26316.24323
PM7_Dipole_Debye	4.10109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	307.01
PM7_COSMO_Volue_cubic_ang	365.05
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-5.1485
PM7_Electronigativity_ev	5.1485
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	3.014562976231093
OPENEYE_Name	bis(2-ethylphenyl) sulfate
SMILES	c1ccc(c(c1)CC)OS(=O)(=O)Oc2ccccc2CC
Canonical_SMILES	CCc1ccccc1OS(=O)(=O)Oc1ccccc1CC
InChI	1/C16H18O4S/c1-3-13-9-5-7-11-15(13)19-21(17,18)20-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3
InChI_3D	1S/C16H18O4S/c1-3-13-9-5-7-11-15(13)19-21(17,18)20-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,20,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:21.6/rA:39nCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s13;s10s14;;;s11;s12;d17d18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-1.7321,8.5208,0;-.8675,.4975,0;-.8646,8.0233,0;.8675,.4975,0;-2.5996,8.0233,0;-.8675,1.5027,0;-.8646,7.0181,0;.8675,1.5027,0;-2.5996,7.0181,0;0,2.0104,0;-1.7321,6.5104,0;2.6025,2.4976,0;-4.3345,6.0232,0;1.735,2.0001,0;-3.467,6.5207,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-1.7321,4.7604,0;-.866,4.2604,0;0,-.5,0;-1.7321,9.0208,0;-1.3001,.2469,0;-.4319,8.2739,0;1.3001,.2469,0;-3.0322,8.2739,0;-1.3012,1.7514,0;-.4308,6.7694,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-4.0858,5.5895,0;-4.5833,6.457,0;-4.7683,5.7745,0;1.4863,2.4339,0;1.9837,1.5664,0;-3.2183,6.0869,0;-3.7158,6.9544,0;
Duplicates	ChEBI178081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178081.sdf