CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101482_m2_s0 (1567)

Formula C₁₁H₂₄NO₂S

MW 234.38

InChIKey LNGSRVIEJNXEND-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 8

Unbranched_Chain 3

Chiral_Centers 1

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 2.86

logP 2.6085

PSA 51.6

MR 66.6304

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.84732

PM7_Total_Energy_ev -2622.5153

PM7_Electronic_Energy_ev -16990.85192

PM7_Dipole_Debye 18.95791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.597

PM7_LUMO_Energy_ev -4.37

PM7_COSMO_Area_square_ang 294.58

PM7_COSMO_Volue_cubic_ang 319.05

PM7_Electron_Affinity_ev 4.37

PM7_Ionization_Energy_ev 11.597

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.9835

PM7_Electronigativity_ev 7.9835

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 8.81918807942438

OPENEYE_Name trimethyl-[2-[(2~{S})-2-methylbutyl]sulfanylcarbonyloxyethyl]ammonium

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

Canonical_SMILES CC[C@@H](CSC(=O)OCC[N+](C)(C)C)C

InChI 1/C11H24NO2S/c1-6-10(2)9-15-11(13)14-8-7-12(3,4)5/h10H,6-9H2,1-5H3/q+1

InChI_3D 1S/C11H24NO2S/c1-6-10(2)9-15-11(13)14-8-7-12(3,4)5/h10H,6-9H2,1-5H3/q+1/t10-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(3,4,5)/CRV:12+1/rA:39cCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s8;;s3s7s10;s4s5s6s8;d1;s1s9;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-2.5,2.866,0;-3.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-2.5,1.866,0;-1.5,-1.866,0;-1.5,-.866,0;-1.5,.866,0;-2.5,.866,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.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;-3,1.866,0;-2,1.866,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;

Duplicates CHEMBL101482_m2_s0;CHEMBL1179820_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101482_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101482_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101482_m2_s0.sdf

Formula	C₁₁H₂₄NO₂S
MW	234.38
InChIKey	LNGSRVIEJNXEND-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	8
Unbranched_Chain	3
Chiral_Centers	1
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	2.86
logP	2.6085
PSA	51.6
MR	66.6304
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.84732
PM7_Total_Energy_ev	-2622.5153
PM7_Electronic_Energy_ev	-16990.85192
PM7_Dipole_Debye	18.95791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.597
PM7_LUMO_Energy_ev	-4.37
PM7_COSMO_Area_square_ang	294.58
PM7_COSMO_Volue_cubic_ang	319.05
PM7_Electron_Affinity_ev	4.37
PM7_Ionization_Energy_ev	11.597
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.9835
PM7_Electronigativity_ev	7.9835
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	8.81918807942438
OPENEYE_Name	trimethyl-[2-[(2~{S})-2-methylbutyl]sulfanylcarbonyloxyethyl]ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SCC(C)CC
Canonical_SMILES	CC[C@@H](CSC(=O)OCC[N+](C)(C)C)C
InChI	1/C11H24NO2S/c1-6-10(2)9-15-11(13)14-8-7-12(3,4)5/h10H,6-9H2,1-5H3/q+1
InChI_3D	1S/C11H24NO2S/c1-6-10(2)9-15-11(13)14-8-7-12(3,4)5/h10H,6-9H2,1-5H3/q+1/t10-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,1,12,13,14,15/E:(3,4,5)/CRV:12+1/rA:39cCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s8;;s3s7s10;s4s5s6s8;d1;s1s9;s1s10;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;-2.5,2.866,0;-3.5,.866,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;-2.5,1.866,0;-1.5,-1.866,0;-1.5,-.866,0;-1.5,.866,0;-2.5,.866,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-3.5,1.366,0;-3.5,.366,0;-4,.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;-3,1.866,0;-2,1.866,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;-1.5,.366,0;-1.5,1.366,0;-2.5,.366,0;
Duplicates	CHEMBL101482_m2_s0;CHEMBL1179820_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101482_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101482_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101482_m2_s0.sdf