CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103890_m2 (4007)

Formula C₁₁H₂₄NO₂S

MW 234.38

InChIKey NWWRUCBZOXVDBP-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 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 3.03

logP 2.751

PSA 51.6

MR 66.6684

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.97585

PM7_Total_Energy_ev -2622.70842

PM7_Electronic_Energy_ev -17526.25168

PM7_Dipole_Debye 17.14494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.593

PM7_LUMO_Energy_ev -4.334

PM7_COSMO_Area_square_ang 286.86

PM7_COSMO_Volue_cubic_ang 318.98

PM7_Electron_Affinity_ev 4.334

PM7_Ionization_Energy_ev 11.593

PM7_Energy_Gap_ev 7.259

PM7_Global_Hardness_ev 3.6295

PM7_Global_Softness_ev 0.27552004408320707

PM7_Chemical_Potential_ev -7.9635

PM7_Electronigativity_ev 7.9635

PM7_Back_Donation_Energy_ev -0.907375

PM7_Electrophilicity_ev 8.736373088579693

OPENEYE_Name 2-(1,1-dimethylpropylsulfanylcarbonyloxy)ethyl-trimethyl-ammonium

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

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

InChI 1/C11H24NO2S/c1-7-11(2,3)15-10(13)14-9-8-12(4,5)6/h7-9H2,1-6H3/q+1

InChI_3D 1S/C11H24NO2S/c1-7-11(2,3)15-10(13)14-9-8-12(4,5)6/h7-9H2,1-6H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14,15/E:(2,3)(4,5,6)/CRV:12+1/rA:39nCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;;s9;s3s4s8;s5s6s7s9;d1;s1s10;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1.5,2.866,0;-2.5,.866,0;-1.5,-.134,0;-2.5981,-3.2321,0;-2.2321,-1.866,0;-1.2321,-3.5981,0;-1.5,1.866,0;-.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;-1,2.866,0;-2,2.866,0;-1.5,3.366,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;-2,-.134,0;-1.5,-.634,0;-1,-.134,0;-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;-2,1.866,0;-1,1.866,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-2.1651,0;

Duplicates CHEMBL103890_m2;CHEMBL1179903

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103890_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103890_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103890_m2.sdf

Formula	C₁₁H₂₄NO₂S
MW	234.38
InChIKey	NWWRUCBZOXVDBP-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	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	3.03
logP	2.751
PSA	51.6
MR	66.6684
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.97585
PM7_Total_Energy_ev	-2622.70842
PM7_Electronic_Energy_ev	-17526.25168
PM7_Dipole_Debye	17.14494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.593
PM7_LUMO_Energy_ev	-4.334
PM7_COSMO_Area_square_ang	286.86
PM7_COSMO_Volue_cubic_ang	318.98
PM7_Electron_Affinity_ev	4.334
PM7_Ionization_Energy_ev	11.593
PM7_Energy_Gap_ev	7.259
PM7_Global_Hardness_ev	3.6295
PM7_Global_Softness_ev	0.27552004408320707
PM7_Chemical_Potential_ev	-7.9635
PM7_Electronigativity_ev	7.9635
PM7_Back_Donation_Energy_ev	-0.907375
PM7_Electrophilicity_ev	8.736373088579693
OPENEYE_Name	2-(1,1-dimethylpropylsulfanylcarbonyloxy)ethyl-trimethyl-ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SC(C)(C)CC
Canonical_SMILES	CCC(SC(=O)OCC[N+](C)(C)C)(C)C
InChI	1/C11H24NO2S/c1-7-11(2,3)15-10(13)14-9-8-12(4,5)6/h7-9H2,1-6H3/q+1
InChI_3D	1S/C11H24NO2S/c1-7-11(2,3)15-10(13)14-9-8-12(4,5)6/h7-9H2,1-6H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,1,11,12,13,14,15/E:(2,3)(4,5,6)/CRV:12+1/rA:39nCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;;s9;s3s4s8;s5s6s7s9;d1;s1s10;s1s11;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-1.5,2.866,0;-2.5,.866,0;-1.5,-.134,0;-2.5981,-3.2321,0;-2.2321,-1.866,0;-1.2321,-3.5981,0;-1.5,1.866,0;-.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;-1,2.866,0;-2,2.866,0;-1.5,3.366,0;-2.5,1.366,0;-2.5,.366,0;-3,.866,0;-2,-.134,0;-1.5,-.634,0;-1,-.134,0;-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;-2,1.866,0;-1,1.866,0;-.616,-2.6651,0;-1.116,-1.799,0;.433,-1.4821,0;.25,-2.1651,0;
Duplicates	CHEMBL103890_m2;CHEMBL1179903
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103890_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103890_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103890_m2.sdf