CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104891_m2 (5081)

Formula C₉H₂₀NO₂S

MW 206.32

InChIKey FWIQOYKQYAXPQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 4

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 2.11

logP 1.9724

PSA 51.6

MR 57.0164

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.36705

PM7_Total_Energy_ev -2322.63341

PM7_Electronic_Energy_ev -13709.35545

PM7_Dipole_Debye 16.30529

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.72

PM7_LUMO_Energy_ev -4.393

PM7_COSMO_Area_square_ang 263.39

PM7_COSMO_Volue_cubic_ang 273.14

PM7_Electron_Affinity_ev 4.393

PM7_Ionization_Energy_ev 11.72

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -8.0565

PM7_Electronigativity_ev 8.0565

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 8.85863139757063

OPENEYE_Name trimethyl(2-propylsulfanylcarbonyloxyethyl)ammonium

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

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

InChI 1/C9H20NO2S/c1-5-8-13-9(11)12-7-6-10(2,3)4/h5-8H2,1-4H3/q+1

InChI_3D 1S/C9H20NO2S/c1-5-8-13-9(11)12-7-6-10(2,3)4/h5-8H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(2,3,4)/CRV:10+1/rA:33nCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s6;s3s4s5s7;d1;s1s8;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,3.4641,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;.5,2.5981,0;-1.5,-1.866,0;-1.5,-.866,0;0,1.7321,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-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;.933,2.3481,0;.067,2.8481,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates CHEMBL104891_m2;CHEMBL1179924

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104891_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104891_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104891_m2.sdf

Formula	C₉H₂₀NO₂S
MW	206.32
InChIKey	FWIQOYKQYAXPQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	4
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	2.11
logP	1.9724
PSA	51.6
MR	57.0164
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.36705
PM7_Total_Energy_ev	-2322.63341
PM7_Electronic_Energy_ev	-13709.35545
PM7_Dipole_Debye	16.30529
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.72
PM7_LUMO_Energy_ev	-4.393
PM7_COSMO_Area_square_ang	263.39
PM7_COSMO_Volue_cubic_ang	273.14
PM7_Electron_Affinity_ev	4.393
PM7_Ionization_Energy_ev	11.72
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-8.0565
PM7_Electronigativity_ev	8.0565
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	8.85863139757063
OPENEYE_Name	trimethyl(2-propylsulfanylcarbonyloxyethyl)ammonium
SMILES	C(=O)(OCC[N+](C)(C)C)SCCC
Canonical_SMILES	CCCSC(=O)OCC[N+](C)(C)C
InChI	1/C9H20NO2S/c1-5-8-13-9(11)12-7-6-10(2,3)4/h5-8H2,1-4H3/q+1
InChI_3D	1S/C9H20NO2S/c1-5-8-13-9(11)12-7-6-10(2,3)4/h5-8H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(2,3,4)/CRV:10+1/rA:33nCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;;s7;s6;s3s4s5s7;d1;s1s8;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1,3.4641,0;-1.5,-3.866,0;-.5,-2.866,0;-2.5,-2.866,0;.5,2.5981,0;-1.5,-1.866,0;-1.5,-.866,0;0,1.7321,0;-1.5,-2.866,0;1,0,0;-.5,-.866,0;-.5,.866,0;.567,3.7141,0;1.433,3.2141,0;1.25,3.8971,0;-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;.933,2.3481,0;.067,2.8481,0;-2,-1.866,0;-1,-1.866,0;-1.5,-.366,0;-2,-.866,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	CHEMBL104891_m2;CHEMBL1179924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104891_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104891_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104891_m2.sdf