CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102263_m2 (2413)

Formula C₁₀H₂₂NO₂S

MW 220.35

InChIKey HZKGABRDJWAJTG-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 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 2.54

logP 2.3609

PSA 51.6

MR 61.8614

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.46127

PM7_Total_Energy_ev -2472.83481

PM7_Electronic_Energy_ev -15711.70795

PM7_Dipole_Debye 16.24687

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.666

PM7_LUMO_Energy_ev -4.346

PM7_COSMO_Area_square_ang 271.13

PM7_COSMO_Volue_cubic_ang 295.16

PM7_Electron_Affinity_ev 4.346

PM7_Ionization_Energy_ev 11.666

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -8.006

PM7_Electronigativity_ev 8.006

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 8.756289071038251

OPENEYE_Name 2-~{tert}-butylsulfanylcarbonyloxyethyl(trimethyl)ammonium

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

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

InChI 1/C10H22NO2S/c1-10(2,3)14-9(12)13-8-7-11(4,5)6/h7-8H2,1-6H3/q+1

InChI_3D 1S/C10H22NO2S/c1-10(2,3)14-9(12)13-8-7-11(4,5)6/h7-8H2,1-6H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14/E:(1,2,3)(4,5,6)/CRV:11+1/rA:36nCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s3s4;s5s6s7s8;d1;s1s9;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-2.5981,-3.2321,0;-2.2321,-1.866,0;-1.2321,-3.5981,0;-.866,-2.2321,0;0,-1.7321,0;-1.5,.866,0;-1.7321,-2.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-3.0311,-3.4821,0;-2.6651,-2.116,0;-1.799,-1.616,0;-2.4821,-1.433,0;-1.6651,-3.8481,0;-.799,-3.3481,0;-.9821,-4.0311,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-2.1651,0;

Duplicates CHEMBL102263_m2;CHEMBL1179834

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102263_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102263_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102263_m2.sdf

Formula	C₁₀H₂₂NO₂S
MW	220.35
InChIKey	HZKGABRDJWAJTG-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	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	2.54
logP	2.3609
PSA	51.6
MR	61.8614
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.46127
PM7_Total_Energy_ev	-2472.83481
PM7_Electronic_Energy_ev	-15711.70795
PM7_Dipole_Debye	16.24687
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.666
PM7_LUMO_Energy_ev	-4.346
PM7_COSMO_Area_square_ang	271.13
PM7_COSMO_Volue_cubic_ang	295.16
PM7_Electron_Affinity_ev	4.346
PM7_Ionization_Energy_ev	11.666
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-8.006
PM7_Electronigativity_ev	8.006
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	8.756289071038251
OPENEYE_Name	2-~{tert}-butylsulfanylcarbonyloxyethyl(trimethyl)ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SC(C)(C)C
Canonical_SMILES	O=C(SC(C)(C)C)OCC[N+](C)(C)C
InChI	1/C10H22NO2S/c1-10(2,3)14-9(12)13-8-7-11(4,5)6/h7-8H2,1-6H3/q+1
InChI_3D	1S/C10H22NO2S/c1-10(2,3)14-9(12)13-8-7-11(4,5)6/h7-8H2,1-6H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13,14/E:(1,2,3)(4,5,6)/CRV:11+1/rA:36nCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s3s4;s5s6s7s8;d1;s1s9;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;-2.5,.866,0;-1.5,1.866,0;-1.5,-.134,0;-2.5981,-3.2321,0;-2.2321,-1.866,0;-1.2321,-3.5981,0;-.866,-2.2321,0;0,-1.7321,0;-1.5,.866,0;-1.7321,-2.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-2,1.866,0;-1,1.866,0;-1.5,2.366,0;-1,-.134,0;-2,-.134,0;-1.5,-.634,0;-2.3481,-3.6651,0;-2.8481,-2.799,0;-3.0311,-3.4821,0;-2.6651,-2.116,0;-1.799,-1.616,0;-2.4821,-1.433,0;-1.6651,-3.8481,0;-.799,-3.3481,0;-.9821,-4.0311,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-2.1651,0;
Duplicates	CHEMBL102263_m2;CHEMBL1179834
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102263_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102263_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102263_m2.sdf