CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16822 (5928)

Formula C₅H₁₃NO₄S

MW 183.22

InChIKey WXCQAWGXWVRCGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP 0.5928

PSA 71.98

MR 40.1442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.22397

PM7_Total_Energy_ev -2332.31362

PM7_Electronic_Energy_ev -12457.84079

PM7_Dipole_Debye 18.83164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 189.75

PM7_COSMO_Volue_cubic_ang 207.21

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.215246202216411

OPENEYE_Name 2-(trimethylammonio)ethyl sulfate

SMILES C[N+](C)(C)CCOS(=O)(=O)[O-]

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

InChI 1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3

InChI_3D 1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(7,8,9)/CRV:6+1,7-1,11.6/rA:24nCCCCCN+O-OOOSHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5;s7d8d9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,6,0;1,5,0;-1,5,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;

Duplicates ChEBI16822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16822.sdf

Formula	C₅H₁₃NO₄S
MW	183.22
InChIKey	WXCQAWGXWVRCGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	0.5928
PSA	71.98
MR	40.1442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.22397
PM7_Total_Energy_ev	-2332.31362
PM7_Electronic_Energy_ev	-12457.84079
PM7_Dipole_Debye	18.83164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	189.75
PM7_COSMO_Volue_cubic_ang	207.21
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.215246202216411
OPENEYE_Name	2-(trimethylammonio)ethyl sulfate
SMILES	C[N+](C)(C)CCOS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)OCC[N+](C)(C)C
InChI	1/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3
InChI_3D	1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2,3)(7,8,9)/CRV:6+1,7-1,11.6/rA:24nCCCCCN+O-OOOSHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;;;;s5;s7d8d9s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,6,0;1,5,0;-1,5,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;
Duplicates	ChEBI16822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16822.sdf