CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02371_p0 (2636)

Formula C₆H₁₅NO₆S

MW 229.25

InChIKey JOCBASBOOFNAJA-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 28

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 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -1.3488

PSA 135.47

MR 47.8169

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.09276

PM7_Total_Energy_ev -3073.9317

PM7_Electronic_Energy_ev -17127.69317

PM7_Dipole_Debye 2.03206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 238.85

PM7_COSMO_Volue_cubic_ang 253.52

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 10.07

PM7_Global_Hardness_ev 5.035

PM7_Global_Softness_ev 0.19860973187686196

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -1.25875

PM7_Electrophilicity_ev 2.145372790466733

OPENEYE_Name 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethanesulfonic acid

SMILES C(CS(=O)(=O)O)NC(CO)(CO)CO

Canonical_SMILES OCC(NCCS(=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/h11H

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)

AuxInfo 1/1/N:1,5,2,3,4,6,7,10,11,12,8,9,13,14/E:(3,4,5)(8,9,10)(11,12,13)/F:1,5,2,3,4,6,7,10,11,12,13,8,9,14/E:(3,4,5)(8,9,10)(12,13)/CRV:14.6/rA:29nCCCCCCNOOOOOOSHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s4;s1s6;;;s2;s3;s4;;s5d8d9s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;/rC:;-2,-1.7321,0;-2.366,-.366,0;-.634,-1.366,0;1,0,0;-1.5,-.866,0;-1,0,0;2,1,0;2,-1,0;-2.5,-2.5981,0;-3.2321,.134,0;.2321,-1.866,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.616,-.799,0;-2.116,.067,0;-.384,-.933,0;-.884,-1.799,0;1,.5,0;1,-.5,0;-1.25,.433,0;-2.25,-3.0311,0;-3.6651,-.116,0;.6651,-1.616,0;3.25,.433,0;

Duplicates DB02371_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02371_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02371_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02371_p0.sdf

Formula	C₆H₁₅NO₆S
MW	229.25
InChIKey	JOCBASBOOFNAJA-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	28
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	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-1.3488
PSA	135.47
MR	47.8169
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.09276
PM7_Total_Energy_ev	-3073.9317
PM7_Electronic_Energy_ev	-17127.69317
PM7_Dipole_Debye	2.03206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	238.85
PM7_COSMO_Volue_cubic_ang	253.52
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	10.07
PM7_Global_Hardness_ev	5.035
PM7_Global_Softness_ev	0.19860973187686196
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-1.25875
PM7_Electrophilicity_ev	2.145372790466733
OPENEYE_Name	2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]ethanesulfonic acid
SMILES	C(CS(=O)(=O)O)NC(CO)(CO)CO
Canonical_SMILES	OCC(NCCS(=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/h11H
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)
AuxInfo	1/1/N:1,5,2,3,4,6,7,10,11,12,8,9,13,14/E:(3,4,5)(8,9,10)(11,12,13)/F:1,5,2,3,4,6,7,10,11,12,13,8,9,14/E:(3,4,5)(8,9,10)(12,13)/CRV:14.6/rA:29nCCCCCCNOOOOOOSHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s4;s1s6;;;s2;s3;s4;;s5d8d9s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s10;s11;s12;s13;/rC:;-2,-1.7321,0;-2.366,-.366,0;-.634,-1.366,0;1,0,0;-1.5,-.866,0;-1,0,0;2,1,0;2,-1,0;-2.5,-2.5981,0;-3.2321,.134,0;.2321,-1.866,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.616,-.799,0;-2.116,.067,0;-.384,-.933,0;-.884,-1.799,0;1,.5,0;1,-.5,0;-1.25,.433,0;-2.25,-3.0311,0;-3.6651,-.116,0;.6651,-1.616,0;3.25,.433,0;
Duplicates	DB02371_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02371_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02371_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02371_p0.sdf