CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17316 (6304)

Formula C₆H₁₃NO₁₁S₂

MW 339.29

InChIKey BQSMUQUKNCGJCT-NLVQTBMLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.97

logP -1.5991

PSA 224.52

MR 59.5997

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.20918

PM7_Total_Energy_ev -4700.28141

PM7_Electronic_Energy_ev -28967.90396

PM7_Dipole_Debye 5.25738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.525

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 293.97

PM7_COSMO_Volue_cubic_ang 322.26

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 10.525

PM7_Energy_Gap_ev 9.794

PM7_Global_Hardness_ev 4.897

PM7_Global_Softness_ev 0.20420665713702266

PM7_Chemical_Potential_ev -5.628

PM7_Electronigativity_ev 5.628

PM7_Back_Donation_Energy_ev -1.22425

PM7_Electrophilicity_ev 3.234060036757198

OPENEYE_Name [(1~{R},2~{R},3~{S},4~{R})-1-formyl-2,3,4-trihydroxy-5-sulfooxy-pentyl]sulfamic acid

SMILES C(=O)C(C(C(C(COS(=O)(=O)O)O)O)O)NS(=O)(=O)O

Canonical_SMILES O=C[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O)O)O)NS(=O)(=O)O

InChI 1/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/f/h12,15H

InChI_3D 1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,15,9,10,16,11,12,17,18,19,20/E:(12,13,14)(15,16,17)/F:1,2,3,4,5,6,7,8,13,14,15,16,9,10,17,11,12,18,19,20/E:(13,14)(16,17)/CRV:19.6,20.6/rA:33cCCCCCCNOOOOOOOOOOOSSHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;;;;;s4;s5;s6;;;s2;s7d9d10s16;d11d12s17s18;s1;s2;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-1.7321,-1.7321,0;-2.7321,0,0;5.1962,-3,0;4.1962,-4.7321,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-3.0981,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-2.2321,-.866,0;4.6962,-3.866,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.366,.134,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;-3.0981,-1.866,0;5.9952,-4.116,0;

Duplicates ChEBI17316

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17316.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17316.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17316.sdf

Formula	C₆H₁₃NO₁₁S₂
MW	339.29
InChIKey	BQSMUQUKNCGJCT-NLVQTBMLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.97
logP	-1.5991
PSA	224.52
MR	59.5997
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.20918
PM7_Total_Energy_ev	-4700.28141
PM7_Electronic_Energy_ev	-28967.90396
PM7_Dipole_Debye	5.25738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.525
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	293.97
PM7_COSMO_Volue_cubic_ang	322.26
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	10.525
PM7_Energy_Gap_ev	9.794
PM7_Global_Hardness_ev	4.897
PM7_Global_Softness_ev	0.20420665713702266
PM7_Chemical_Potential_ev	-5.628
PM7_Electronigativity_ev	5.628
PM7_Back_Donation_Energy_ev	-1.22425
PM7_Electrophilicity_ev	3.234060036757198
OPENEYE_Name	[(1~{R},2~{R},3~{S},4~{R})-1-formyl-2,3,4-trihydroxy-5-sulfooxy-pentyl]sulfamic acid
SMILES	C(=O)C(C(C(C(COS(=O)(=O)O)O)O)O)NS(=O)(=O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](COS(=O)(=O)O)O)O)O)NS(=O)(=O)O
InChI	1/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/f/h12,15H
InChI_3D	1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,15,9,10,16,11,12,17,18,19,20/E:(12,13,14)(15,16,17)/F:1,2,3,4,5,6,7,8,13,14,15,16,9,10,17,11,12,18,19,20/E:(13,14)(16,17)/CRV:19.6,20.6/rA:33cCCCCCCNOOOOOOOOOOOSSHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;d1;;;;;s4;s5;s6;;;s2;s7d9d10s16;d11d12s17s18;s1;s2;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;/rC:;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;.366,-1.366,0;1.2321,-1.866,0;-1.366,-.366,0;1,0,0;-1.7321,-1.7321,0;-2.7321,0,0;5.1962,-3,0;4.1962,-4.7321,0;1.5981,-3.2321,0;-.134,-2.2321,0;1.7321,-1,0;-3.0981,-1.366,0;5.5622,-4.366,0;3.8301,-3.366,0;-2.2321,-.866,0;4.6962,-3.866,0;-.25,.433,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;2.3481,-1.933,0;.616,-.933,0;.9821,-2.299,0;-1.366,.134,0;1.8481,-3.6651,0;-.634,-2.2321,0;2.2321,-1,0;-3.0981,-1.866,0;5.9952,-4.116,0;
Duplicates	ChEBI17316
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17316.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17316.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17316.sdf