CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102637_m2 (2779)

Formula C₈H₁₈NO₂S

MW 192.3

InChIKey SVDYJKUQBFJSPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

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 1.61

logP 1.5823

PSA 51.6

MR 52.2094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.24094

PM7_Total_Energy_ev -2172.67884

PM7_Electronic_Energy_ev -12345.96477

PM7_Dipole_Debye 14.27354

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -4.401

PM7_COSMO_Area_square_ang 243.24

PM7_COSMO_Volue_cubic_ang 249.98

PM7_Electron_Affinity_ev 4.401

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 7.333

PM7_Global_Hardness_ev 3.6665

PM7_Global_Softness_ev 0.2727396699849993

PM7_Chemical_Potential_ev -8.0675

PM7_Electronigativity_ev 8.0675

PM7_Back_Donation_Energy_ev -0.916625

PM7_Electrophilicity_ev 8.875570196372562

OPENEYE_Name 2-ethylsulfanylcarbonyloxyethyl(trimethyl)ammonium

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

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

InChI 1/C8H18NO2S/c1-5-12-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1

InChI_3D 1S/C8H18NO2S/c1-5-12-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,8,6,7,1,9,10,11,12/E:(2,3,4)/CRV:9+1/rA:30nCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s3s4s5s6;d1;s1s7;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-2.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-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;-2.5,.366,0;-2.5,1.366,0;-3,.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;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;-1.5,1.366,0;-1.5,.366,0;

Duplicates CHEMBL102637_m2;CHEMBL1179850

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102637_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102637_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102637_m2.sdf

Formula	C₈H₁₈NO₂S
MW	192.3
InChIKey	SVDYJKUQBFJSPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
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	1.61
logP	1.5823
PSA	51.6
MR	52.2094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.24094
PM7_Total_Energy_ev	-2172.67884
PM7_Electronic_Energy_ev	-12345.96477
PM7_Dipole_Debye	14.27354
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-4.401
PM7_COSMO_Area_square_ang	243.24
PM7_COSMO_Volue_cubic_ang	249.98
PM7_Electron_Affinity_ev	4.401
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	7.333
PM7_Global_Hardness_ev	3.6665
PM7_Global_Softness_ev	0.2727396699849993
PM7_Chemical_Potential_ev	-8.0675
PM7_Electronigativity_ev	8.0675
PM7_Back_Donation_Energy_ev	-0.916625
PM7_Electrophilicity_ev	8.875570196372562
OPENEYE_Name	2-ethylsulfanylcarbonyloxyethyl(trimethyl)ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SCC
Canonical_SMILES	CCSC(=O)OCC[N+](C)(C)C
InChI	1/C8H18NO2S/c1-5-12-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
InChI_3D	1S/C8H18NO2S/c1-5-12-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,8,6,7,1,9,10,11,12/E:(2,3,4)/CRV:9+1/rA:30nCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2;s3s4s5s6;d1;s1s7;s1s8;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-2.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-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;-2.5,.366,0;-2.5,1.366,0;-3,.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;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;-1.5,1.366,0;-1.5,.366,0;
Duplicates	CHEMBL102637_m2;CHEMBL1179850
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102637_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102637_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102637_m2.sdf