CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39036 (12607)

Formula C₆H₁₅NO₆S

MW 229.25

InChIKey JOCBASBOOFNAJA-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.67

logP -2.7659

PSA 140.05

MR 49.0746

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.28725

PM7_Total_Energy_ev -3072.6376

PM7_Electronic_Energy_ev -17478.46531

PM7_Dipole_Debye 20.55098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 233.53

PM7_COSMO_Volue_cubic_ang 249.32

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.0118825671941725

OPENEYE_Name 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]ethanesulfonate

SMILES C(CS(=O)(=O)[O-])[NH2+]C(CO)(CO)CO

Canonical_SMILES OCC([NH2+]CCS(=O)(=O)O)(CO)CO

InChI 1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h7H

InChI_3D 1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/p+1

AuxInfo 1/1/N:1,5,2,3,4,6,7,11,12,13,8,9,10,14/E:(3,4,5)(8,9,10)(11,12,13)/F:m/E:m/CRV:14.6/rA:29nCCCCCCN+O-OOOOOSHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s4;s1s6;;;;s2;s3;s4;s5s8d9d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s12;s13;/rC:;-3,0,0;-2,1,0;-2,-1,0;1,0,0;-2,0,0;-1,0,0;3,0,0;2,1,0;2,-1,0;-4,0,0;-2,2,0;-2,-2,0;2,0,0;0,-.5,0;0,.5,0;-3,-.5,0;-3,.5,0;-2.5,1,0;-1.5,1,0;-1.5,-1,0;-2.5,-1,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-4.25,-.433,0;-2.433,2.25,0;-1.567,-2.25,0;

Duplicates ChEBI39036;ChEBI44356_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39036.sdf

Formula	C₆H₁₅NO₆S
MW	229.25
InChIKey	JOCBASBOOFNAJA-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.67
logP	-2.7659
PSA	140.05
MR	49.0746
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.28725
PM7_Total_Energy_ev	-3072.6376
PM7_Electronic_Energy_ev	-17478.46531
PM7_Dipole_Debye	20.55098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	233.53
PM7_COSMO_Volue_cubic_ang	249.32
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.0118825671941725
OPENEYE_Name	2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]ammonio]ethanesulfonate
SMILES	C(CS(=O)(=O)[O-])[NH2+]C(CO)(CO)CO
Canonical_SMILES	OCC([NH2+]CCS(=O)(=O)O)(CO)CO
InChI	1/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/f/h7H
InChI_3D	1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)/p+1
AuxInfo	1/1/N:1,5,2,3,4,6,7,11,12,13,8,9,10,14/E:(3,4,5)(8,9,10)(11,12,13)/F:m/E:m/CRV:14.6/rA:29nCCCCCCN+O-OOOOOSHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s4;s1s6;;;;s2;s3;s4;s5s8d9d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s11;s12;s13;/rC:;-3,0,0;-2,1,0;-2,-1,0;1,0,0;-2,0,0;-1,0,0;3,0,0;2,1,0;2,-1,0;-4,0,0;-2,2,0;-2,-2,0;2,0,0;0,-.5,0;0,.5,0;-3,-.5,0;-3,.5,0;-2.5,1,0;-1.5,1,0;-1.5,-1,0;-2.5,-1,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-4.25,-.433,0;-2.433,2.25,0;-1.567,-2.25,0;
Duplicates	ChEBI39036;ChEBI44356_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39036.sdf