CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45823 (13564)

Formula C₁₃H₁₅NO₅S

MW 297.33

InChIKey VXYWGTFRKRQDQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP -0.1888

PSA 131.28

MR 72.2392

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.06393

PM7_Total_Energy_ev -3638.07039

PM7_Electronic_Energy_ev -24583.26492

PM7_Dipole_Debye 3.24151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 291.41

PM7_COSMO_Volue_cubic_ang 325.28

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 3.268454921111946

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](c2nc3c(s2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2

InChI_3D 1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,5,12,6,11,10,9,8,7,14,19,18,17,16,15,20/rA:35cCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s12;s5d7;s8s12;s9;s10;s11;s13;s6s7;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.8594,-.4872,0;5.6261,-1.1292,0;6.5674,-.7917,0;6.7439,.1979,0;7.6277,1.7083,0;2.6938,-.3125,0;5.9789,.8499,0;3.9844,-2.0028,0;6.4967,-2.6473,0;8.3174,-.7968,0;8.1328,2.5714,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.948,.9946,0;4.3897,-.3157,0;5.2427,-1.4503,0;6.6524,-1.2845,0;7.213,.025,0;7.1962,1.9608,0;8.0592,1.4557,0;3.4844,-2.0028,0;6.2455,-3.0796,0;8.5662,-1.2305,0;7.8853,3.0058,0;

Duplicates ChEBI45823

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45823.sdf

Formula	C₁₃H₁₅NO₅S
MW	297.33
InChIKey	VXYWGTFRKRQDQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	-0.1888
PSA	131.28
MR	72.2392
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.06393
PM7_Total_Energy_ev	-3638.07039
PM7_Electronic_Energy_ev	-24583.26492
PM7_Dipole_Debye	3.24151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	291.41
PM7_COSMO_Volue_cubic_ang	325.28
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	3.268454921111946
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-(1,3-benzothiazol-2-yl)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1ccc2c(c1)nc(s2)C3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](c2nc3c(s2)cccc3)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2
InChI_3D	1S/C13H15NO5S/c15-5-7-9(16)10(17)11(18)12(19-7)13-14-6-3-1-2-4-8(6)20-13/h1-4,7,9-12,15-18H,5H2/t7-,9-,10+,11-,12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,5,12,6,11,10,9,8,7,14,19,18,17,16,15,20/rA:35cCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;s12;s5d7;s8s12;s9;s10;s11;s13;s6s7;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;5.0358,.5024,0;4.8594,-.4872,0;5.6261,-1.1292,0;6.5674,-.7917,0;6.7439,.1979,0;7.6277,1.7083,0;2.6938,-.3125,0;5.9789,.8499,0;3.9844,-2.0028,0;6.4967,-2.6473,0;8.3174,-.7968,0;8.1328,2.5714,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.948,.9946,0;4.3897,-.3157,0;5.2427,-1.4503,0;6.6524,-1.2845,0;7.213,.025,0;7.1962,1.9608,0;8.0592,1.4557,0;3.4844,-2.0028,0;6.2455,-3.0796,0;8.5662,-1.2305,0;7.8853,3.0058,0;
Duplicates	ChEBI45823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45823.sdf