CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02248_p7 (2509)

Formula C₆H₁₀NO₅S

MW 208.21

InChIKey PZCKFQRRNSACOM-MWRUQWMNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.11

logP 0.9067

PSA 116.66

MR 48.829

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.06022

PM7_Total_Energy_ev -2714.07655

PM7_Electronic_Energy_ev -14422.64857

PM7_Dipole_Debye 4.67188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.486

PM7_LUMO_Energy_ev 3.738

PM7_COSMO_Area_square_ang 203.44

PM7_COSMO_Volue_cubic_ang 217.62

PM7_Electron_Affinity_ev -3.738

PM7_Ionization_Energy_ev 6.486

PM7_Energy_Gap_ev 10.224

PM7_Global_Hardness_ev 5.112

PM7_Global_Softness_ev 0.19561815336463223

PM7_Chemical_Potential_ev -1.374

PM7_Electronigativity_ev 1.374

PM7_Back_Donation_Energy_ev -1.278

PM7_Electrophilicity_ev 0.1846514084507042

OPENEYE_Name (2~{R},3~{R},5~{S})-3-methyl-5-sulfonato-pyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1C(CC([NH2+]1)S(=O)(=O)[O-])C)[O-]

Canonical_SMILES C[C@@H]1C[C@@H]([NH2+][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)/p-1/fC6H10NO5S/h7H/q-1

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)/p+1/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:m/E:m/CRV:13.6/rA:23cCCCCCCN+OOOO-O-SHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;d1;;;s1;;s5d9d10s12;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:2.1899,2.4664,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;3.1899,2.4653,0;-1.4994,-.6728,0;-2.3118,1.1548,0;1.6908,3.333,0;-2.8194,-.1652,0;-1.9056,.241,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB02248_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p7.sdf

Formula	C₆H₁₀NO₅S
MW	208.21
InChIKey	PZCKFQRRNSACOM-MWRUQWMNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.11
logP	0.9067
PSA	116.66
MR	48.829
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.06022
PM7_Total_Energy_ev	-2714.07655
PM7_Electronic_Energy_ev	-14422.64857
PM7_Dipole_Debye	4.67188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.486
PM7_LUMO_Energy_ev	3.738
PM7_COSMO_Area_square_ang	203.44
PM7_COSMO_Volue_cubic_ang	217.62
PM7_Electron_Affinity_ev	-3.738
PM7_Ionization_Energy_ev	6.486
PM7_Energy_Gap_ev	10.224
PM7_Global_Hardness_ev	5.112
PM7_Global_Softness_ev	0.19561815336463223
PM7_Chemical_Potential_ev	-1.374
PM7_Electronigativity_ev	1.374
PM7_Back_Donation_Energy_ev	-1.278
PM7_Electrophilicity_ev	0.1846514084507042
OPENEYE_Name	(2~{R},3~{R},5~{S})-3-methyl-5-sulfonato-pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(CC([NH2+]1)S(=O)(=O)[O-])C)[O-]
Canonical_SMILES	C[C@@H]1C[C@@H]([NH2+][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)/p-1/fC6H10NO5S/h7H/q-1
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)/p+1/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:m/E:m/CRV:13.6/rA:23cCCCCCCN+OOOO-O-SHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;d1;;;s1;;s5d9d10s12;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;/rC:2.1899,2.4664,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;3.1899,2.4653,0;-1.4994,-.6728,0;-2.3118,1.1548,0;1.6908,3.333,0;-2.8194,-.1652,0;-1.9056,.241,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB02248_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02248_p7.sdf