CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02248_p0 (2508)

Formula C₆H₁₁NO₅S

MW 209.22

InChIKey PZCKFQRRNSACOM-PSPNOWEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.15

logP 0.6925

PSA 112.08

MR 47.8663

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.06985

PM7_Total_Energy_ev -2725.39995

PM7_Electronic_Energy_ev -14606.52106

PM7_Dipole_Debye 5.00191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.226

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 208.62

PM7_COSMO_Volue_cubic_ang 222.34

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 10.226

PM7_Energy_Gap_ev 10.319

PM7_Global_Hardness_ev 5.1595

PM7_Global_Softness_ev 0.19381723035177828

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.289875

PM7_Electrophilicity_ev 2.4875881626126564

OPENEYE_Name (2~{R},3~{R},5~{S})-3-methyl-5-sulfo-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1C(CC(N1)S(=O)(=O)O)C)O

Canonical_SMILES C[C@@H]1C[C@@H](N[C@H]1C(=O)O)S(=O)(=O)O

InChI 1/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/f/h8,10H

InChI_3D 1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1

AuxInfo 1/1/N:6,2,4,5,3,1,7,8,11,9,10,12,13/E:(8,9)(10,11,12)/F:6,2,4,5,3,1,7,11,8,12,9,10,13/E:(11,12)/CRV:13.6/rA:24cCCCCCCNOOOOOSHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;d1;;;s1;;s5d9d10s12;s2;s2;s3;s4;s5;s6;s6;s6;s7;s11;s12;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;2.8142,1.8162,0;-2.049,1.9649,0;-.3183,2.9673,0;1.3151,2.6838,0;-1.6849,3.3314,0;-1.1837,2.4661,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.5,2.0426,0;1.5656,3.1166,0;-2.1849,3.3307,0;

Duplicates DB02248_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p0.sdf

Formula	C₆H₁₁NO₅S
MW	209.22
InChIKey	PZCKFQRRNSACOM-PSPNOWEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.15
logP	0.6925
PSA	112.08
MR	47.8663
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.06985
PM7_Total_Energy_ev	-2725.39995
PM7_Electronic_Energy_ev	-14606.52106
PM7_Dipole_Debye	5.00191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.226
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	208.62
PM7_COSMO_Volue_cubic_ang	222.34
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	10.226
PM7_Energy_Gap_ev	10.319
PM7_Global_Hardness_ev	5.1595
PM7_Global_Softness_ev	0.19381723035177828
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.289875
PM7_Electrophilicity_ev	2.4875881626126564
OPENEYE_Name	(2~{R},3~{R},5~{S})-3-methyl-5-sulfo-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1C(CC(N1)S(=O)(=O)O)C)O
Canonical_SMILES	C[C@@H]1C[C@@H](N[C@H]1C(=O)O)S(=O)(=O)O
InChI	1/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/f/h8,10H
InChI_3D	1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1
AuxInfo	1/1/N:6,2,4,5,3,1,7,8,11,9,10,12,13/E:(8,9)(10,11,12)/F:6,2,4,5,3,1,7,11,8,12,9,10,13/E:(11,12)/CRV:13.6/rA:24cCCCCCCNOOOOOSHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;d1;;;s1;;s5d9d10s12;s2;s2;s3;s4;s5;s6;s6;s6;s7;s11;s12;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;2.8142,1.8162,0;-2.049,1.9649,0;-.3183,2.9673,0;1.3151,2.6838,0;-1.6849,3.3314,0;-1.1837,2.4661,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.5,2.0426,0;1.5656,3.1166,0;-2.1849,3.3307,0;
Duplicates	DB02248_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p0.sdf