CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03250 (3530)

Formula C₁₄H₁₇NO₅S

MW 311.35

InChIKey WGJFWQVWYRZPEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

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 0.61

logP 0.1196

PSA 131.28

MR 77.2052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.54962

PM7_Total_Energy_ev -3788.21502

PM7_Electronic_Energy_ev -26398.19177

PM7_Dipole_Debye 3.71931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 310.41

PM7_COSMO_Volue_cubic_ang 345.73

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.166287522146292

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

SMILES c1cc2c(cc1C)nc(s2)C3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](c2nc3c(s2)ccc(c3)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3

InChI_3D 1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1

AuxInfo 1/0/N:13,1,2,3,14,4,5,12,6,11,10,9,8,7,15,20,19,18,17,16,21/rA:38cCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s8;s9;s10;s11;s4;s12;s5d7;s8s12;s9;s10;s11;s14;s6s7;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;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;-.8653,-.5013,0;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;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.948,.9946,0;4.3897,-.3157,0;5.2427,-1.4503,0;6.6524,-1.2845,0;7.213,.025,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;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 DB03250

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03250.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03250.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03250.sdf

Formula	C₁₄H₁₇NO₅S
MW	311.35
InChIKey	WGJFWQVWYRZPEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
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	0.61
logP	0.1196
PSA	131.28
MR	77.2052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.54962
PM7_Total_Energy_ev	-3788.21502
PM7_Electronic_Energy_ev	-26398.19177
PM7_Dipole_Debye	3.71931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	310.41
PM7_COSMO_Volue_cubic_ang	345.73
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.166287522146292
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-methyl-1,3-benzothiazol-2-yl)tetrahydropyran-3,4,5-triol
SMILES	c1cc2c(cc1C)nc(s2)C3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](c2nc3c(s2)ccc(c3)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3
InChI_3D	1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
AuxInfo	1/0/N:13,1,2,3,14,4,5,12,6,11,10,9,8,7,15,20,19,18,17,16,21/rA:38cCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s7;s8;s9;s10;s11;s4;s12;s5d7;s8s12;s9;s10;s11;s14;s6s7;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s17;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;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;-.8653,-.5013,0;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;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.948,.9946,0;4.3897,-.3157,0;5.2427,-1.4503,0;6.6524,-1.2845,0;7.213,.025,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;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	DB03250
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03250.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03250.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03250.sdf