CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186671_p0 (101174)

Formula C₄H₁₁NO₄S

MW 169.2

InChIKey WYVFVMUROJPJSS-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

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 -1.69

logP 0.4482

PSA 75.22

MR 35.8588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.9615

PM7_Total_Energy_ev -2183.76981

PM7_Electronic_Energy_ev -10209.14443

PM7_Dipole_Debye 4.24923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.186

PM7_COSMO_Area_square_ang 192.16

PM7_COSMO_Volue_cubic_ang 187.71

PM7_Electron_Affinity_ev 0.186

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 9.012

PM7_Global_Hardness_ev 4.506

PM7_Global_Softness_ev 0.22192632046160674

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.1265

PM7_Electrophilicity_ev 2.442838881491345

OPENEYE_Name 2-(dimethylamino)ethyl hydrogen sulfate

SMILES CN(C)CCOS(=O)(=O)O

Canonical_SMILES CN(CCOS(=O)(=O)O)C

InChI 1/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/f/h6H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:1,2,3,4,5,8,6,7,9,10/E:(1,2)(7,8)/CRV:10.6/rA:21nCCCCNOOOOSHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s8;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;2.9641,3.866,0;3.9641,2.134,0;4.3301,3.5,0;2.5981,2.5,0;3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;4.3301,4,0;

Duplicates ChEBI186671_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p0.sdf

Formula	C₄H₁₁NO₄S
MW	169.2
InChIKey	WYVFVMUROJPJSS-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
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	-1.69
logP	0.4482
PSA	75.22
MR	35.8588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.9615
PM7_Total_Energy_ev	-2183.76981
PM7_Electronic_Energy_ev	-10209.14443
PM7_Dipole_Debye	4.24923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.186
PM7_COSMO_Area_square_ang	192.16
PM7_COSMO_Volue_cubic_ang	187.71
PM7_Electron_Affinity_ev	0.186
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	9.012
PM7_Global_Hardness_ev	4.506
PM7_Global_Softness_ev	0.22192632046160674
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.1265
PM7_Electrophilicity_ev	2.442838881491345
OPENEYE_Name	2-(dimethylamino)ethyl hydrogen sulfate
SMILES	CN(C)CCOS(=O)(=O)O
Canonical_SMILES	CN(CCOS(=O)(=O)O)C
InChI	1/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)/f/h6H
InChI_3D	1S/C4H11NO4S/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H,6,7,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:1,2,3,4,5,8,6,7,9,10/E:(1,2)(7,8)/CRV:10.6/rA:21nCCCCNOOOOSHHHHHHHHHHH/rB:;;s3;s1s2s3;;;;s4;d6d7s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s8;/rC:;-.866,1.5,0;.866,1.5,0;1.7321,2,0;0,1,0;2.9641,3.866,0;3.9641,2.134,0;4.3301,3.5,0;2.5981,2.5,0;3.4641,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;1.116,1.067,0;.616,1.933,0;1.4821,2.433,0;1.9821,1.567,0;4.3301,4,0;
Duplicates	ChEBI186671_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186671_p0.sdf