CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39041_p7 (12609)

Formula C₆H₁₅NO₅S

MW 213.25

InChIKey AJTVSSFTXWNIRG-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.09

logP -2.1755

PSA 107.65

MR 47.9691

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.26157

PM7_Total_Energy_ev -2777.92959

PM7_Electronic_Energy_ev -15776.30798

PM7_Dipole_Debye 9.95489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.956

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 218.03

PM7_COSMO_Volue_cubic_ang 238.03

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 9.956

PM7_Energy_Gap_ev 9.394

PM7_Global_Hardness_ev 4.697

PM7_Global_Softness_ev 0.21290185224611455

PM7_Chemical_Potential_ev -5.259

PM7_Electronigativity_ev 5.259

PM7_Back_Donation_Energy_ev -1.17425

PM7_Electrophilicity_ev 2.944121886310411

OPENEYE_Name 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate

SMILES C(CO)[NH+](CCO)CCS(=O)(=O)[O-]

Canonical_SMILES OCC[NH+](CCS(=O)(=O)O)CCO

InChI 1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h7H

InChI_3D 1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13/E:(1,2)(4,5)(8,9)(10,11,12)/F:m/E:m/CRV:13.6/rA:28nCCCCCCN+OOOOO-SHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;s4;s5;;s6d8d9s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s7;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;-2,3,0;0,3,0;2,0,0;-1,-3,0;-1,4,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;2.25,.433,0;-.567,-3.25,0;-1.5,0,0;

Duplicates ChEBI39041_p7;ChEBI39045;ChEBI39046_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p7.sdf

Formula	C₆H₁₅NO₅S
MW	213.25
InChIKey	AJTVSSFTXWNIRG-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.09
logP	-2.1755
PSA	107.65
MR	47.9691
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.26157
PM7_Total_Energy_ev	-2777.92959
PM7_Electronic_Energy_ev	-15776.30798
PM7_Dipole_Debye	9.95489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.956
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	218.03
PM7_COSMO_Volue_cubic_ang	238.03
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	9.956
PM7_Energy_Gap_ev	9.394
PM7_Global_Hardness_ev	4.697
PM7_Global_Softness_ev	0.21290185224611455
PM7_Chemical_Potential_ev	-5.259
PM7_Electronigativity_ev	5.259
PM7_Back_Donation_Energy_ev	-1.17425
PM7_Electrophilicity_ev	2.944121886310411
OPENEYE_Name	2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate
SMILES	C(CO)[NH+](CCO)CCS(=O)(=O)[O-]
Canonical_SMILES	OCC[NH+](CCS(=O)(=O)O)CCO
InChI	1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h7H
InChI_3D	1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13/E:(1,2)(4,5)(8,9)(10,11,12)/F:m/E:m/CRV:13.6/rA:28nCCCCCCN+OOOOO-SHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;s4;s5;;s6d8d9s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s7;/rC:;-1,-1,0;-1,1,0;1,0,0;-1,-2,0;-1,2,0;-1,0,0;-2,3,0;0,3,0;2,0,0;-1,-3,0;-1,4,0;-1,3,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-.5,1,0;-1.5,1,0;1,.5,0;1,-.5,0;-.5,-2,0;-1.5,-2,0;-1.5,2,0;-.5,2,0;2.25,.433,0;-.567,-3.25,0;-1.5,0,0;
Duplicates	ChEBI39041_p7;ChEBI39045;ChEBI39046_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p7.sdf