CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102077_m2 (2242)

Formula C₁₂H₂₆NO₂S

MW 248.4

InChIKey MYPUMOKORCCVMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.1427

PSA 51.6

MR 71.4374

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.32284

PM7_Total_Energy_ev -2772.51775

PM7_Electronic_Energy_ev -17909.29673

PM7_Dipole_Debye 23.18874

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.691

PM7_LUMO_Energy_ev -4.383

PM7_COSMO_Area_square_ang 323.85

PM7_COSMO_Volue_cubic_ang 342.41

PM7_Electron_Affinity_ev 4.383

PM7_Ionization_Energy_ev 11.691

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -8.037

PM7_Electronigativity_ev 8.037

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 8.838720443349754

OPENEYE_Name 2-hexylsulfanylcarbonyloxyethyl(trimethyl)ammonium

SMILES C(=O)(OCC[N+](C)(C)C)SCCCCCC

Canonical_SMILES CCCCCCSC(=O)OCC[N+](C)(C)C

InChI 1/C12H26NO2S/c1-5-6-7-8-11-16-12(14)15-10-9-13(2,3)4/h5-11H2,1-4H3/q+1

InChI_3D 1S/C12H26NO2S/c1-5-6-7-8-11-16-12(14)15-10-9-13(2,3)4/h5-11H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,15,16/E:(2,3,4)/CRV:13+1/rA:42nCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;;s10;s9;s3s4s5s10;d1;s1s11;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;2.5,6.0622,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;-1.5,-1.866,0;-1.5,-.866,0;0,1.7321,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-2,-3.866,0;-1,-3.866,0;-1.5,-4.366,0;-.5,-3.366,0;-.5,-2.366,0;0,-2.866,0;-2.5,-2.366,0;-2.5,-3.366,0;-3,-2.866,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates CHEMBL102077_m2;CHEMBL1179827

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102077_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102077_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102077_m2.sdf

Formula	C₁₂H₂₆NO₂S
MW	248.4
InChIKey	MYPUMOKORCCVMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.1427
PSA	51.6
MR	71.4374
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.32284
PM7_Total_Energy_ev	-2772.51775
PM7_Electronic_Energy_ev	-17909.29673
PM7_Dipole_Debye	23.18874
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.691
PM7_LUMO_Energy_ev	-4.383
PM7_COSMO_Area_square_ang	323.85
PM7_COSMO_Volue_cubic_ang	342.41
PM7_Electron_Affinity_ev	4.383
PM7_Ionization_Energy_ev	11.691
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-8.037
PM7_Electronigativity_ev	8.037
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	8.838720443349754
OPENEYE_Name	2-hexylsulfanylcarbonyloxyethyl(trimethyl)ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SCCCCCC
Canonical_SMILES	CCCCCCSC(=O)OCC[N+](C)(C)C
InChI	1/C12H26NO2S/c1-5-6-7-8-11-16-12(14)15-10-9-13(2,3)4/h5-11H2,1-4H3/q+1
InChI_3D	1S/C12H26NO2S/c1-5-6-7-8-11-16-12(14)15-10-9-13(2,3)4/h5-11H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,1,13,14,15,16/E:(2,3,4)/CRV:13+1/rA:42nCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;;s10;s9;s3s4s5s10;d1;s1s11;s1s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;2.5,6.0622,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;-1.5,-1.866,0;-1.5,-.866,0;0,1.7321,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-2,-3.866,0;-1,-3.866,0;-1.5,-4.366,0;-.5,-3.366,0;-.5,-2.366,0;0,-2.866,0;-2.5,-2.366,0;-2.5,-3.366,0;-3,-2.866,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	CHEMBL102077_m2;CHEMBL1179827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102077_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102077_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102077_m2.sdf