CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08255 (7833)

Formula C₁₀H₁₇NO₄S

MW 247.31

InChIKey QWOPEBCGKASVQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP -0.825

PSA 107.58

MR 65.1284

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.85109

PM7_Total_Energy_ev -3001.65605

PM7_Electronic_Energy_ev -19202.87862

PM7_Dipole_Debye 1.0478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 256.03

PM7_COSMO_Volue_cubic_ang 284.3

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.358

PM7_Global_Hardness_ev 4.179

PM7_Global_Softness_ev 0.23929169657812874

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -1.04475

PM7_Electrophilicity_ev 3.1462531706149797

OPENEYE_Name (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-propyl-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d]thiazole-6,7-diol

SMILES C1(=NC2C(C(C(OC2S1)CO)O)O)CCC

Canonical_SMILES CCCC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO

InChI 1/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3

InChI_3D 1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1

AuxInfo 1/0/N:7,10,8,9,5,1,2,4,3,6,11,15,14,13,12,16/rA:33cCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;;s1;s5;s7s8;d1s2;s5s6;s3;s4;s9;s1s6;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.736,-1.0071,0;4.2859,-2.5035,0;4.2858,-.5035,0;-.5955,-2.6514,0;4.2859,-1.5035,0;2.6938,.311,0;.868,-1.5037,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.9357,-3.5917,0;2.6938,-1.3184,0;1.3023,-.2487,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;1.7873,-1.5045,0;4.7859,-2.5035,0;3.7859,-2.5036,0;4.2859,-3.0035,0;4.7858,-.5035,0;4.2858,-.0035,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;3.7859,-1.5036,0;4.7859,-1.5035,0;-.0894,2.3165,0;-2.045,.0752,0;-.6136,-3.9741,0;

Duplicates DB08255

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08255.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08255.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08255.sdf

Formula	C₁₀H₁₇NO₄S
MW	247.31
InChIKey	QWOPEBCGKASVQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	-0.825
PSA	107.58
MR	65.1284
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.85109
PM7_Total_Energy_ev	-3001.65605
PM7_Electronic_Energy_ev	-19202.87862
PM7_Dipole_Debye	1.0478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	256.03
PM7_COSMO_Volue_cubic_ang	284.3
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.358
PM7_Global_Hardness_ev	4.179
PM7_Global_Softness_ev	0.23929169657812874
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-1.04475
PM7_Electrophilicity_ev	3.1462531706149797
OPENEYE_Name	(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-propyl-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d]thiazole-6,7-diol
SMILES	C1(=NC2C(C(C(OC2S1)CO)O)O)CCC
Canonical_SMILES	CCCC1=N[C@H]2[C@@H](S1)O[C@@H]([C@H]([C@@H]2O)O)CO
InChI	1/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3
InChI_3D	1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1
AuxInfo	1/0/N:7,10,8,9,5,1,2,4,3,6,11,15,14,13,12,16/rA:33cCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;;s1;s5;s7s8;d1s2;s5s6;s3;s4;s9;s1s6;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.736,-1.0071,0;4.2859,-2.5035,0;4.2858,-.5035,0;-.5955,-2.6514,0;4.2859,-1.5035,0;2.6938,.311,0;.868,-1.5037,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.9357,-3.5917,0;2.6938,-1.3184,0;1.3023,-.2487,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;1.7873,-1.5045,0;4.7859,-2.5035,0;3.7859,-2.5036,0;4.2859,-3.0035,0;4.7858,-.5035,0;4.2858,-.0035,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;3.7859,-1.5036,0;4.7859,-1.5035,0;-.0894,2.3165,0;-2.045,.0752,0;-.6136,-3.9741,0;
Duplicates	DB08255
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08255.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08255.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08255.sdf