CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103959_m2 (4082)

Formula C₁₄H₂₂NO₂S

MW 268.39

InChIKey AGUNHRMMKYCFLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 7

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 3.5

logP 3.1839

PSA 51.6

MR 76.0194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.53619

PM7_Total_Energy_ev -2963.60532

PM7_Electronic_Energy_ev -19872.77083

PM7_Dipole_Debye 21.2166

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.603

PM7_LUMO_Energy_ev -4.312

PM7_COSMO_Area_square_ang 321.79

PM7_COSMO_Volue_cubic_ang 348.61

PM7_Electron_Affinity_ev 4.312

PM7_Ionization_Energy_ev 11.603

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -7.9575

PM7_Electronigativity_ev 7.9575

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 8.684927479083802

OPENEYE_Name 2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethyl-ammonium

SMILES c1cc(ccc1CC)SC(=O)OCC[N+](C)(C)C

Canonical_SMILES CCc1ccc(cc1)SC(=O)OCC[N+](C)(C)C

InChI 1/C14H22NO2S/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h6-9H,5,10-11H2,1-4H3/q+1

InChI_3D 1S/C14H22NO2S/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h6-9H,5,10-11H2,1-4H3/q+1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,13,14,5,6,7,15,16,17,18/E:(2,3,4)(6,7)(8,9)/CRV:15+1/rA:40nCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s8;;s13;s9s10s11s13;d7;s7s14;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-2,0;-4.3301,6.5104,0;-3.9641,5.1444,0;-2.9641,6.8764,0;0,-1,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-3.4641,6.0104,0;-1.7321,3.0104,0;-.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;-4.3971,5.3944,0;-3.5311,4.8944,0;-4.2141,4.7114,0;-3.3971,7.1264,0;-2.5311,6.6264,0;-2.7141,7.3094,0;-.5,-1,0;.5,-1,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;

Duplicates CHEMBL103959_m2;CHEMBL1179906

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103959_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103959_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103959_m2.sdf

Formula	C₁₄H₂₂NO₂S
MW	268.39
InChIKey	AGUNHRMMKYCFLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	7
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	3.5
logP	3.1839
PSA	51.6
MR	76.0194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.53619
PM7_Total_Energy_ev	-2963.60532
PM7_Electronic_Energy_ev	-19872.77083
PM7_Dipole_Debye	21.2166
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.603
PM7_LUMO_Energy_ev	-4.312
PM7_COSMO_Area_square_ang	321.79
PM7_COSMO_Volue_cubic_ang	348.61
PM7_Electron_Affinity_ev	4.312
PM7_Ionization_Energy_ev	11.603
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-7.9575
PM7_Electronigativity_ev	7.9575
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	8.684927479083802
OPENEYE_Name	2-(4-ethylphenyl)sulfanylcarbonyloxyethyl-trimethyl-ammonium
SMILES	c1cc(ccc1CC)SC(=O)OCC[N+](C)(C)C
Canonical_SMILES	CCc1ccc(cc1)SC(=O)OCC[N+](C)(C)C
InChI	1/C14H22NO2S/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h6-9H,5,10-11H2,1-4H3/q+1
InChI_3D	1S/C14H22NO2S/c1-5-12-6-8-13(9-7-12)18-14(16)17-11-10-15(2,3)4/h6-9H,5,10-11H2,1-4H3/q+1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,13,14,5,6,7,15,16,17,18/E:(2,3,4)(6,7)(8,9)/CRV:15+1/rA:40nCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5s8;;s13;s9s10s11s13;d7;s7s14;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-2,0;-4.3301,6.5104,0;-3.9641,5.1444,0;-2.9641,6.8764,0;0,-1,0;-2.5981,5.5104,0;-1.7321,5.0104,0;-3.4641,6.0104,0;-1.7321,3.0104,0;-.866,4.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;-4.3971,5.3944,0;-3.5311,4.8944,0;-4.2141,4.7114,0;-3.3971,7.1264,0;-2.5311,6.6264,0;-2.7141,7.3094,0;-.5,-1,0;.5,-1,0;-2.3481,5.9434,0;-2.8481,5.0774,0;-1.4821,5.4434,0;-1.9821,4.5774,0;
Duplicates	CHEMBL103959_m2;CHEMBL1179906
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103959_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103959_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103959_m2.sdf