CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03959 (4251)

Formula C₆H₁₃NO₁₁S₂

MW 339.29

InChIKey DQTRACMFIGDHSN-YWZGMMCPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.86

logP -1.4417

PSA 216.68

MR 58.3707

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.36732

PM7_Total_Energy_ev -4700.66589

PM7_Electronic_Energy_ev -30075.45019

PM7_Dipole_Debye 4.08157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 284.7

PM7_COSMO_Volue_cubic_ang 316.46

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 10.665

PM7_Global_Hardness_ev 5.3325

PM7_Global_Softness_ev 0.1875293014533521

PM7_Chemical_Potential_ev -5.6065

PM7_Electronigativity_ev 5.6065

PM7_Back_Donation_Energy_ev -1.333125

PM7_Electrophilicity_ev 2.947289474917956

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid

SMILES C1(C(C(C(OC1O)COS(=O)(=O)O)O)O)NS(=O)(=O)O

Canonical_SMILES O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O

InChI 1/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/f/h11,14H

InChI_3D 1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1

AuxInfo 1/1/N:6,4,1,3,2,5,7,14,13,15,8,9,16,10,11,17,18,12,19,20/E:(11,12,13)(14,15,16)/F:6,4,1,3,2,5,7,14,13,15,16,8,9,17,10,11,18,12,19,20/E:(12,13)(15,16)/CRV:19.6,20.6/rA:33cCCCCCCNOOOOOOOOOOOSSHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;;;;;s4s5;s2;s3;s5;;;s6;s7d8d9s16;d10d11s17s18;s1;s2;s3;s4;s5;s6;s6;s7;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.6229,-.3392,0;-2.2718,-2.3081,0;1.2256,5.3672,0;3.1023,4.6758,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-3.4318,-1.4992,0;2.5096,5.9598,0;1.8182,4.0831,0;-2.4473,-1.3237,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-3.7539,-1.1168,0;2.1898,6.3441,0;

Duplicates DB03959

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03959.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03959.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03959.sdf

Formula	C₆H₁₃NO₁₁S₂
MW	339.29
InChIKey	DQTRACMFIGDHSN-YWZGMMCPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.86
logP	-1.4417
PSA	216.68
MR	58.3707
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.36732
PM7_Total_Energy_ev	-4700.66589
PM7_Electronic_Energy_ev	-30075.45019
PM7_Dipole_Debye	4.08157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	284.7
PM7_COSMO_Volue_cubic_ang	316.46
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	10.665
PM7_Global_Hardness_ev	5.3325
PM7_Global_Softness_ev	0.1875293014533521
PM7_Chemical_Potential_ev	-5.6065
PM7_Electronigativity_ev	5.6065
PM7_Back_Donation_Energy_ev	-1.333125
PM7_Electrophilicity_ev	2.947289474917956
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(sulfooxymethyl)tetrahydropyran-3-yl]sulfamic acid
SMILES	C1(C(C(C(OC1O)COS(=O)(=O)O)O)O)NS(=O)(=O)O
Canonical_SMILES	O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1NS(=O)(=O)O)O)O
InChI	1/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/f/h11,14H
InChI_3D	1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6+/m1/s1
AuxInfo	1/1/N:6,4,1,3,2,5,7,14,13,15,8,9,16,10,11,17,18,12,19,20/E:(11,12,13)(14,15,16)/F:6,4,1,3,2,5,7,14,13,15,16,8,9,17,10,11,18,12,19,20/E:(12,13)(15,16)/CRV:19.6,20.6/rA:33cCCCCCCNOOOOOOOOOOOSSHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;;;;;s4s5;s2;s3;s5;;;s6;s7d8d9s16;d10d11s17s18;s1;s2;s3;s4;s5;s6;s6;s7;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-2.6229,-.3392,0;-2.2718,-2.3081,0;1.2256,5.3672,0;3.1023,4.6758,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;-3.4318,-1.4992,0;2.5096,5.9598,0;1.8182,4.0831,0;-2.4473,-1.3237,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;-3.7539,-1.1168,0;2.1898,6.3441,0;
Duplicates	DB03959
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03959.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03959.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03959.sdf