CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186671_p7 (101175)

Formula C₄H₁₁NO₄S

MW 169.2

InChIKey WYVFVMUROJPJSS-JSWHHWTPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.35

logP -0.9689

PSA 76.42

MR 37.1165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.01197

PM7_Total_Energy_ev -2183.16412

PM7_Electronic_Energy_ev -10959.07356

PM7_Dipole_Debye 13.816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.88

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 174.29

PM7_COSMO_Volue_cubic_ang 182.52

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.88

PM7_Energy_Gap_ev 9.674

PM7_Global_Hardness_ev 4.837

PM7_Global_Softness_ev 0.20673971469919372

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -1.20925

PM7_Electrophilicity_ev 2.6288866032664875

OPENEYE_Name 2-(dimethylammonio)ethyl sulfate

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

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

InChI 1/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/f/h5H

InChI_3D 1S/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:m/E:m/CRV:10.6/rA:21nCCCCN+OOO-OSHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;-1,5,0;1,5,0;0,6,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;

Duplicates ChEBI186671_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p7.sdf

Formula	C₄H₁₁NO₄S
MW	169.2
InChIKey	WYVFVMUROJPJSS-JSWHHWTPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.35
logP	-0.9689
PSA	76.42
MR	37.1165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.01197
PM7_Total_Energy_ev	-2183.16412
PM7_Electronic_Energy_ev	-10959.07356
PM7_Dipole_Debye	13.816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.88
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	174.29
PM7_COSMO_Volue_cubic_ang	182.52
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.88
PM7_Energy_Gap_ev	9.674
PM7_Global_Hardness_ev	4.837
PM7_Global_Softness_ev	0.20673971469919372
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-1.20925
PM7_Electrophilicity_ev	2.6288866032664875
OPENEYE_Name	2-(dimethylammonio)ethyl sulfate
SMILES	C[NH+](C)CCOS(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)OCC[NH+](C)C
InChI	1/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/f/h5H
InChI_3D	1S/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:m/E:m/CRV:10.6/rA:21nCCCCN+OOO-OSHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;/rC:;1,1,0;0,2,0;0,3,0;0,1,0;-1,5,0;1,5,0;0,6,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,1,0;
Duplicates	ChEBI186671_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p7.sdf