CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102078_m2 (2243)

Formula C₁₀H₂₂NO₂S

MW 220.35

InChIKey WYLOOWXXBXLTSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 5

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 2.6

logP 2.3625

PSA 51.6

MR 61.8234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.63061

PM7_Total_Energy_ev -2472.58102

PM7_Electronic_Energy_ev -15161.28212

PM7_Dipole_Debye 18.11856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.673

PM7_LUMO_Energy_ev -4.387

PM7_COSMO_Area_square_ang 282

PM7_COSMO_Volue_cubic_ang 296.07

PM7_Electron_Affinity_ev 4.387

PM7_Ionization_Energy_ev 11.673

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -8.03

PM7_Electronigativity_ev 8.03

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 8.849972550096075

OPENEYE_Name 2-butylsulfanylcarbonyloxyethyl(trimethyl)ammonium

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

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

InChI 1/C10H22NO2S/c1-5-6-9-14-10(12)13-8-7-11(2,3)4/h5-9H2,1-4H3/q+1

InChI_3D 1S/C10H22NO2S/c1-5-6-9-14-10(12)13-8-7-11(2,3)4/h5-9H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14/E:(2,3,4)/CRV:11+1/rA:36nCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s8;s7;s3s4s5s8;d1;s1s9;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-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;-4.5,.366,0;-4.5,1.366,0;-5,.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;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.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 CHEMBL102078_m2;CHEMBL1179828

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102078_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102078_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102078_m2.sdf

Formula	C₁₀H₂₂NO₂S
MW	220.35
InChIKey	WYLOOWXXBXLTSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	5
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	2.6
logP	2.3625
PSA	51.6
MR	61.8234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.63061
PM7_Total_Energy_ev	-2472.58102
PM7_Electronic_Energy_ev	-15161.28212
PM7_Dipole_Debye	18.11856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.673
PM7_LUMO_Energy_ev	-4.387
PM7_COSMO_Area_square_ang	282
PM7_COSMO_Volue_cubic_ang	296.07
PM7_Electron_Affinity_ev	4.387
PM7_Ionization_Energy_ev	11.673
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-8.03
PM7_Electronigativity_ev	8.03
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	8.849972550096075
OPENEYE_Name	2-butylsulfanylcarbonyloxyethyl(trimethyl)ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SCCCC
Canonical_SMILES	CCCCSC(=O)OCC[N+](C)(C)C
InChI	1/C10H22NO2S/c1-5-6-9-14-10(12)13-8-7-11(2,3)4/h5-9H2,1-4H3/q+1
InChI_3D	1S/C10H22NO2S/c1-5-6-9-14-10(12)13-8-7-11(2,3)4/h5-9H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14/E:(2,3,4)/CRV:11+1/rA:36nCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;;s8;s7;s3s4s5s8;d1;s1s9;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-4.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-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;-4.5,.366,0;-4.5,1.366,0;-5,.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;-3.5,1.366,0;-3.5,.366,0;-2.5,1.366,0;-2.5,.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	CHEMBL102078_m2;CHEMBL1179828
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102078_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102078_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102078_m2.sdf