CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188620_s0 (102926)

Formula C₂₀H₃₂O₄S

MW 368.53

InChIKey NCNKWNXXYWDMQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 6.2695

PSA 68.82

MR 103.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.32906

PM7_Total_Energy_ev -4247.64088

PM7_Electronic_Energy_ev -33958.10942

PM7_Dipole_Debye 2.72564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.856

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 423.17

PM7_COSMO_Volue_cubic_ang 475.03

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 9.856

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -5.086

PM7_Electronigativity_ev 5.086

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 2.7114670859538785

OPENEYE_Name [(1~{R})-1-ethyl-2-oxo-undecyl] 4-methylbenzenesulfonate

SMILES c1cc(ccc1C)S(=O)(=O)OC(C(=O)CCCCCCCCC)CC

Canonical_SMILES CCCCCCCCCC(=O)[C@H](OS(=O)(=O)c1ccc(cc1)C)CC

InChI 1/C20H32O4S/c1-4-6-7-8-9-10-11-12-19(21)20(5-2)24-25(22,23)18-15-13-17(3)14-16-18/h13-16,20H,4-12H2,1-3H3

InChI_3D 1S/C20H32O4S/c1-4-6-7-8-9-10-11-12-19(21)20(5-2)24-25(22,23)18-15-13-17(3)14-16-18/h13-16,20H,4-12H2,1-3H3/t20-/m1/s1

AuxInfo 1/0/N:9,10,8,12,13,15,17,19,18,16,14,11,1,2,3,4,5,6,7,20,21,22,23,24,25/E:(13,14)(15,16)(22,23)/CRV:25.6/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7;s9;s10;s11;s12;s14;s15;s16;s17s18;s7s13;d7;;;s20;s6d22d23s24;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,5.0104,0;0,-1,0;-5.5,12.8046,0;2,5.0104,0;-1.5,5.8764,0;-5,11.9386,0;1,5.0104,0;-2,6.7425,0;-4.5,11.0726,0;-2.5,7.6085,0;-4,10.2066,0;-3,8.4745,0;-3.5,9.3405,0;0,5.0104,0;-1.5,4.1444,0;1,3.0104,0;-1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-5.067,13.0546,0;-5.933,12.5546,0;-5.75,13.2376,0;2,4.5104,0;2,5.5104,0;2.5,5.0104,0;-1.933,5.6264,0;-1.067,6.1264,0;-5.433,11.6886,0;-4.567,12.1886,0;1,5.5104,0;1,4.5104,0;-2.433,6.4925,0;-1.567,6.9925,0;-4.067,11.3226,0;-4.933,10.8226,0;-2.933,7.3585,0;-2.067,7.8585,0;-3.567,10.4566,0;-4.433,9.9566,0;-3.433,8.2245,0;-2.567,8.7245,0;-3.067,9.5905,0;-3.933,9.0905,0;0,5.5104,0;

Duplicates ChEBI188620_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188620_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188620_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188620_s0.sdf

Formula	C₂₀H₃₂O₄S
MW	368.53
InChIKey	NCNKWNXXYWDMQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	6.2695
PSA	68.82
MR	103.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.32906
PM7_Total_Energy_ev	-4247.64088
PM7_Electronic_Energy_ev	-33958.10942
PM7_Dipole_Debye	2.72564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.856
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	423.17
PM7_COSMO_Volue_cubic_ang	475.03
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	9.856
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-5.086
PM7_Electronigativity_ev	5.086
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	2.7114670859538785
OPENEYE_Name	[(1~{R})-1-ethyl-2-oxo-undecyl] 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C)S(=O)(=O)OC(C(=O)CCCCCCCCC)CC
Canonical_SMILES	CCCCCCCCCC(=O)[C@H](OS(=O)(=O)c1ccc(cc1)C)CC
InChI	1/C20H32O4S/c1-4-6-7-8-9-10-11-12-19(21)20(5-2)24-25(22,23)18-15-13-17(3)14-16-18/h13-16,20H,4-12H2,1-3H3
InChI_3D	1S/C20H32O4S/c1-4-6-7-8-9-10-11-12-19(21)20(5-2)24-25(22,23)18-15-13-17(3)14-16-18/h13-16,20H,4-12H2,1-3H3/t20-/m1/s1
AuxInfo	1/0/N:9,10,8,12,13,15,17,19,18,16,14,11,1,2,3,4,5,6,7,20,21,22,23,24,25/E:(13,14)(15,16)(22,23)/CRV:25.6/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s7;s9;s10;s11;s12;s14;s15;s16;s17s18;s7s13;d7;;;s20;s6d22d23s24;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,5.0104,0;0,-1,0;-5.5,12.8046,0;2,5.0104,0;-1.5,5.8764,0;-5,11.9386,0;1,5.0104,0;-2,6.7425,0;-4.5,11.0726,0;-2.5,7.6085,0;-4,10.2066,0;-3,8.4745,0;-3.5,9.3405,0;0,5.0104,0;-1.5,4.1444,0;1,3.0104,0;-1,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-5.067,13.0546,0;-5.933,12.5546,0;-5.75,13.2376,0;2,4.5104,0;2,5.5104,0;2.5,5.0104,0;-1.933,5.6264,0;-1.067,6.1264,0;-5.433,11.6886,0;-4.567,12.1886,0;1,5.5104,0;1,4.5104,0;-2.433,6.4925,0;-1.567,6.9925,0;-4.067,11.3226,0;-4.933,10.8226,0;-2.933,7.3585,0;-2.067,7.8585,0;-3.567,10.4566,0;-4.433,9.9566,0;-3.433,8.2245,0;-2.567,8.7245,0;-3.067,9.5905,0;-3.933,9.0905,0;0,5.5104,0;
Duplicates	ChEBI188620_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188620_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188620_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188620_s0.sdf