CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16702_s0 (5828)

Formula C₆H₁₃NO₈S

MW 259.23

InChIKey PRDZVHCOEWJPOB-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.4

logP -2.3496

PSA 164.93

MR 47.9117

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.72772

PM7_Total_Energy_ev -3637.79502

PM7_Electronic_Energy_ev -21628.9792

PM7_Dipole_Debye 2.85857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.763

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 235.78

PM7_COSMO_Volue_cubic_ang 256.76

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 10.763

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -5.445

PM7_Electronigativity_ev 5.445

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 2.787516453553968

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

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

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

InChI 1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/f/h12H

InChI_3D 1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:6,4,1,3,2,5,7,14,12,11,13,8,9,15,10,16/E:(12,13,14)/F:6,4,1,3,2,5,7,14,12,11,13,15,8,9,10,16/E:(13,14)/CRV:16.6/rA:29cCCCCCCNOOOOOOOOSHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;;;s4s5;s2;s3;s5;s6;;s7d8d9s15;s1;s2;s3;s4;s5;s6;s6;s7;s11;s12;s13;s14;s15;/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;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-3.4318,-1.4992,0;-2.4473,-1.3237,0;-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;1.4983,4.4674,0;-3.7539,-1.1168,0;

Duplicates ChEBI16702_s0;ChEBI42799

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16702_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16702_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16702_s0.sdf

Formula	C₆H₁₃NO₈S
MW	259.23
InChIKey	PRDZVHCOEWJPOB-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.4
logP	-2.3496
PSA	164.93
MR	47.9117
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.72772
PM7_Total_Energy_ev	-3637.79502
PM7_Electronic_Energy_ev	-21628.9792
PM7_Dipole_Debye	2.85857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.763
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	235.78
PM7_COSMO_Volue_cubic_ang	256.76
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	10.763
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-5.445
PM7_Electronigativity_ev	5.445
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	2.787516453553968
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]sulfamic acid
SMILES	C1(C(C(C(OC1O)CO)O)O)NS(=O)(=O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)NS(=O)(=O)O
InChI	1/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/f/h12H
InChI_3D	1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:6,4,1,3,2,5,7,14,12,11,13,8,9,15,10,16/E:(12,13,14)/F:6,4,1,3,2,5,7,14,12,11,13,15,8,9,10,16/E:(13,14)/CRV:16.6/rA:29cCCCCCCNOOOOOOOOSHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;;;s4s5;s2;s3;s5;s6;;s7d8d9s15;s1;s2;s3;s4;s5;s6;s6;s7;s11;s12;s13;s14;s15;/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;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-3.4318,-1.4992,0;-2.4473,-1.3237,0;-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;1.4983,4.4674,0;-3.7539,-1.1168,0;
Duplicates	ChEBI16702_s0;ChEBI42799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16702_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16702_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16702_s0.sdf