CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102226_m2 (2383)

Formula C₁₃H₂₈NO₂S

MW 262.43

InChIKey XMVIJBDXRKNDBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 8

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 4.08

logP 3.5328

PSA 51.6

MR 76.2444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.33173

PM7_Total_Energy_ev -2922.47829

PM7_Electronic_Energy_ev -19353.05451

PM7_Dipole_Debye 25.64318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.689

PM7_LUMO_Energy_ev -4.382

PM7_COSMO_Area_square_ang 343.75

PM7_COSMO_Volue_cubic_ang 362.76

PM7_Electron_Affinity_ev 4.382

PM7_Ionization_Energy_ev 11.689

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -8.0355

PM7_Electronigativity_ev 8.0355

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 8.836630662378541

OPENEYE_Name 2-heptylsulfanylcarbonyloxyethyl(trimethyl)ammonium

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

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

InChI 1/C13H28NO2S/c1-5-6-7-8-9-12-17-13(15)16-11-10-14(2,3)4/h5-12H2,1-4H3/q+1

InChI_3D 1S/C13H28NO2S/c1-5-6-7-8-9-12-17-13(15)16-11-10-14(2,3)4/h5-12H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15,16,17/E:(2,3,4)/CRV:14+1/rA:45nCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;;s11;s10;s3s4s5s11;d1;s1s12;s1s13;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;s13;s13;/rC:;3,6.9282,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;2.5,6.0622,0;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;2.567,7.1782,0;3.433,6.6782,0;3.25,7.3612,0;-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;2.933,5.8122,0;2.067,6.3122,0;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 CHEMBL102226_m2;CHEMBL1179833

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102226_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102226_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102226_m2.sdf

Formula	C₁₃H₂₈NO₂S
MW	262.43
InChIKey	XMVIJBDXRKNDBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	8
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	4.08
logP	3.5328
PSA	51.6
MR	76.2444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.33173
PM7_Total_Energy_ev	-2922.47829
PM7_Electronic_Energy_ev	-19353.05451
PM7_Dipole_Debye	25.64318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.689
PM7_LUMO_Energy_ev	-4.382
PM7_COSMO_Area_square_ang	343.75
PM7_COSMO_Volue_cubic_ang	362.76
PM7_Electron_Affinity_ev	4.382
PM7_Ionization_Energy_ev	11.689
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-8.0355
PM7_Electronigativity_ev	8.0355
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	8.836630662378541
OPENEYE_Name	2-heptylsulfanylcarbonyloxyethyl(trimethyl)ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SCCCCCCC
Canonical_SMILES	CCCCCCCSC(=O)OCC[N+](C)(C)C
InChI	1/C13H28NO2S/c1-5-6-7-8-9-12-17-13(15)16-11-10-14(2,3)4/h5-12H2,1-4H3/q+1
InChI_3D	1S/C13H28NO2S/c1-5-6-7-8-9-12-17-13(15)16-11-10-14(2,3)4/h5-12H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,1,14,15,16,17/E:(2,3,4)/CRV:14+1/rA:45nCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s8;s9;;s11;s10;s3s4s5s11;d1;s1s12;s1s13;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;s13;s13;/rC:;3,6.9282,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;2.5,6.0622,0;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;2.567,7.1782,0;3.433,6.6782,0;3.25,7.3612,0;-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;2.933,5.8122,0;2.067,6.3122,0;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	CHEMBL102226_m2;CHEMBL1179833
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102226_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102226_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102226_m2.sdf