CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189172 (103423)

Formula C₁₂H₁₆O₄S

MW 256.32

InChIKey PZOQQSOZRVZCMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.8176

PSA 60.98

MR 63.526

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.96295

PM7_Total_Energy_ev -3047.02058

PM7_Electronic_Energy_ev -19197.77143

PM7_Dipole_Debye 4.54338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.032

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 273.57

PM7_COSMO_Volue_cubic_ang 296.2

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 10.032

PM7_Energy_Gap_ev 9.494

PM7_Global_Hardness_ev 4.747

PM7_Global_Softness_ev 0.2106593638087213

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -1.18675

PM7_Electrophilicity_ev 2.941987044449126

OPENEYE_Name (3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate

SMILES c1cc(ccc1C)S(=O)(=O)OCC2(COC2)C

Canonical_SMILES CC1(COS(=O)(=O)c2ccc(cc2)C)COC1

InChI 1/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3

InChI_3D 1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,7,8,12,5,6,9,13,14,15,16,17/E:(3,4)(5,6)(7,8)(13,14)/CRV:17.6/rA:33nCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s5;s9;s9;;;s7s8;s12;s6d13d14s16;s1;s2;s3;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-6.2584,.8994,0;-6.2672,-.8355,0;-5.2532,.8943,0;-5.2621,-.8407,0;-6.7603,.0345,0;-4.7499,.0242,0;.0051,.9999,0;.9999,-.0051,0;;-7.7603,.0396,0;-.0089,-1.75,0;-1.75,.0089,0;-3.7449,1.0191,0;-3.7551,-.9809,0;1.005,.9948,0;-2.75,.014,0;-3.75,.0191,0;-6.5068,1.3334,0;-6.5201,-1.2669,0;-5.0023,1.3268,0;-5.0156,-1.2757,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-7.7628,-.4604,0;-7.7577,.5396,0;-8.2603,.0421,0;.4911,-1.7525,0;-.5089,-1.7474,0;-.0115,-2.25,0;-1.7525,-.4911,0;-1.7474,.5089,0;

Duplicates ChEBI189172

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189172.sdf

Formula	C₁₂H₁₆O₄S
MW	256.32
InChIKey	PZOQQSOZRVZCMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.8176
PSA	60.98
MR	63.526
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.96295
PM7_Total_Energy_ev	-3047.02058
PM7_Electronic_Energy_ev	-19197.77143
PM7_Dipole_Debye	4.54338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.032
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	273.57
PM7_COSMO_Volue_cubic_ang	296.2
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	10.032
PM7_Energy_Gap_ev	9.494
PM7_Global_Hardness_ev	4.747
PM7_Global_Softness_ev	0.2106593638087213
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-1.18675
PM7_Electrophilicity_ev	2.941987044449126
OPENEYE_Name	(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C)S(=O)(=O)OCC2(COC2)C
Canonical_SMILES	CC1(COS(=O)(=O)c2ccc(cc2)C)COC1
InChI	1/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3
InChI_3D	1S/C12H16O4S/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12/h3-6H,7-9H2,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,7,8,12,5,6,9,13,14,15,16,17/E:(3,4)(5,6)(7,8)(13,14)/CRV:17.6/rA:33nCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s5;s9;s9;;;s7s8;s12;s6d13d14s16;s1;s2;s3;s4;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;/rC:-6.2584,.8994,0;-6.2672,-.8355,0;-5.2532,.8943,0;-5.2621,-.8407,0;-6.7603,.0345,0;-4.7499,.0242,0;.0051,.9999,0;.9999,-.0051,0;;-7.7603,.0396,0;-.0089,-1.75,0;-1.75,.0089,0;-3.7449,1.0191,0;-3.7551,-.9809,0;1.005,.9948,0;-2.75,.014,0;-3.75,.0191,0;-6.5068,1.3334,0;-6.5201,-1.2669,0;-5.0023,1.3268,0;-5.0156,-1.2757,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-7.7628,-.4604,0;-7.7577,.5396,0;-8.2603,.0421,0;.4911,-1.7525,0;-.5089,-1.7474,0;-.0115,-2.25,0;-1.7525,-.4911,0;-1.7474,.5089,0;
Duplicates	ChEBI189172
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189172.sdf