CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103873_m2 (3991)

Formula C₁₁H₂₄NO₂S

MW 234.38

InChIKey KDJIRJJIEGFPOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 6

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 3.1

logP 2.7526

PSA 51.6

MR 66.6304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.32795

PM7_Total_Energy_ev -2622.55664

PM7_Electronic_Energy_ev -16488.70208

PM7_Dipole_Debye 20.78356

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -4.384

PM7_COSMO_Area_square_ang 303.47

PM7_COSMO_Volue_cubic_ang 320.45

PM7_Electron_Affinity_ev 4.384

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -8.0385

PM7_Electronigativity_ev 8.0385

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 8.840810268162539

OPENEYE_Name trimethyl(2-pentylsulfanylcarbonyloxyethyl)ammonium

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

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

InChI 1/C11H24NO2S/c1-5-6-7-10-15-11(13)14-9-8-12(2,3)4/h5-10H2,1-4H3/q+1

InChI_3D 1S/C11H24NO2S/c1-5-6-7-10-15-11(13)14-9-8-12(2,3)4/h5-10H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(2,3,4)/CRV:12+1/rA:39nCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;;s9;s8;s3s4s5s9;d1;s1s10;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-5.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,-1.866,0;-1.5,-.866,0;-1.5,.866,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-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;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates CHEMBL103873_m2;CHEMBL1179902

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103873_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103873_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103873_m2.sdf

Formula	C₁₁H₂₄NO₂S
MW	234.38
InChIKey	KDJIRJJIEGFPOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	6
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	3.1
logP	2.7526
PSA	51.6
MR	66.6304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.32795
PM7_Total_Energy_ev	-2622.55664
PM7_Electronic_Energy_ev	-16488.70208
PM7_Dipole_Debye	20.78356
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-4.384
PM7_COSMO_Area_square_ang	303.47
PM7_COSMO_Volue_cubic_ang	320.45
PM7_Electron_Affinity_ev	4.384
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-8.0385
PM7_Electronigativity_ev	8.0385
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	8.840810268162539
OPENEYE_Name	trimethyl(2-pentylsulfanylcarbonyloxyethyl)ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SCCCCC
Canonical_SMILES	CCCCCSC(=O)OCC[N+](C)(C)C
InChI	1/C11H24NO2S/c1-5-6-7-10-15-11(13)14-9-8-12(2,3)4/h5-10H2,1-4H3/q+1
InChI_3D	1S/C11H24NO2S/c1-5-6-7-10-15-11(13)14-9-8-12(2,3)4/h5-10H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(2,3,4)/CRV:12+1/rA:39nCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;;s9;s8;s3s4s5s9;d1;s1s10;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-5.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-4.5,.866,0;-3.5,.866,0;-2.5,.866,0;-1.5,-1.866,0;-1.5,-.866,0;-1.5,.866,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-5.5,1.366,0;-5.5,.366,0;-6,.866,0;-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;-4.5,1.366,0;-4.5,.366,0;-3.5,.366,0;-3.5,1.366,0;-2.5,.366,0;-2.5,1.366,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	CHEMBL103873_m2;CHEMBL1179902
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103873_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103873_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103873_m2.sdf