CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16069 (12795)

Formula C₁₆H₂₁NO₆S

MW 355.41

InChIKey YASYAEVZKXPYIZ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.96

logP 1.2063

PSA 122.88

MR 94.8468

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.731

PM7_Total_Energy_ev -4382.275

PM7_Electronic_Energy_ev -30803.85412

PM7_Dipole_Debye 5.02057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 378.7

PM7_COSMO_Volue_cubic_ang 409.93

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.736

PM7_Electronigativity_ev 4.736

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.702373012048193

OPENEYE_Name (4~{S})-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5~{H}-thiazole-4-carboxylic acid

SMILES c1cc(cc(c1C2=NC(CS2)(C(=O)O)C)O)OCCOCCOC

Canonical_SMILES COCCOCCOc1ccc(c(c1)O)C1=N[C@@](CS1)(C)C(=O)O

InChI 1/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1

AuxInfo 1/1/N:11,12,2,1,14,16,15,13,3,9,5,4,6,7,8,10,17,19,18,20,22,23,21,24/E:(19,20)/F:11,12,2,1,14,16,15,13,3,9,5,4,6,7,8,10,17,19,20,18,22,23,21,24/rA:45cCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8s9;s10;;;;s13;s14;d7s10;d8;s6;s8;s5s13;s12s14;s15s16;s7s9;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:3.0087,.5839,0;3.9602,.8916,0;3.431,2.544,0;2.2646,1.2597,0;4.1751,1.8682,0;2.472,2.2432,0;1.3131,.9519,0;-1.7124,-.3608,0;-.3065,.9519,0;;.1036,-.9946,0;10.303,-2.5418,0;5.8672,1.4984,0;8.8244,-1.1951,0;6.6065,.825,0;8.0851,-.5217,0;1.0014,0,0;-2.3802,.3835,0;1.7317,2.9155,0;-2.0231,-1.3113,0;5.1279,2.1718,0;9.5637,-1.8685,0;7.3458,.1517,0;.5007,1.5426,0;2.9034,.0951,0;4.3303,.5554,0;3.5385,3.0323,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;10.6397,-2.1722,0;9.9664,-2.9115,0;10.6727,-2.8785,0;6.2039,1.8681,0;5.5306,1.1288,0;9.1611,-.8254,0;8.4878,-1.5647,0;6.9432,1.1947,0;6.2699,.4554,0;7.7485,-.8914,0;8.4218,-.1521,0;1.2555,2.763,0;-2.5124,-1.4144,0;

Duplicates DB16069

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16069.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16069.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16069.sdf

Formula	C₁₆H₂₁NO₆S
MW	355.41
InChIKey	YASYAEVZKXPYIZ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.96
logP	1.2063
PSA	122.88
MR	94.8468
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.731
PM7_Total_Energy_ev	-4382.275
PM7_Electronic_Energy_ev	-30803.85412
PM7_Dipole_Debye	5.02057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	378.7
PM7_COSMO_Volue_cubic_ang	409.93
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.736
PM7_Electronigativity_ev	4.736
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.702373012048193
OPENEYE_Name	(4~{S})-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5~{H}-thiazole-4-carboxylic acid
SMILES	c1cc(cc(c1C2=NC(CS2)(C(=O)O)C)O)OCCOCCOC
Canonical_SMILES	COCCOCCOc1ccc(c(c1)O)C1=N[C@@](CS1)(C)C(=O)O
InChI	1/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)/t16-/m1/s1
AuxInfo	1/1/N:11,12,2,1,14,16,15,13,3,9,5,4,6,7,8,10,17,19,18,20,22,23,21,24/E:(19,20)/F:11,12,2,1,14,16,15,13,3,9,5,4,6,7,8,10,17,19,20,18,22,23,21,24/rA:45cCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;s8s9;s10;;;;s13;s14;d7s10;d8;s6;s8;s5s13;s12s14;s15s16;s7s9;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:3.0087,.5839,0;3.9602,.8916,0;3.431,2.544,0;2.2646,1.2597,0;4.1751,1.8682,0;2.472,2.2432,0;1.3131,.9519,0;-1.7124,-.3608,0;-.3065,.9519,0;;.1036,-.9946,0;10.303,-2.5418,0;5.8672,1.4984,0;8.8244,-1.1951,0;6.6065,.825,0;8.0851,-.5217,0;1.0014,0,0;-2.3802,.3835,0;1.7317,2.9155,0;-2.0231,-1.3113,0;5.1279,2.1718,0;9.5637,-1.8685,0;7.3458,.1517,0;.5007,1.5426,0;2.9034,.0951,0;4.3303,.5554,0;3.5385,3.0323,0;-.7634,.7488,0;-.5571,1.3846,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;10.6397,-2.1722,0;9.9664,-2.9115,0;10.6727,-2.8785,0;6.2039,1.8681,0;5.5306,1.1288,0;9.1611,-.8254,0;8.4878,-1.5647,0;6.9432,1.1947,0;6.2699,.4554,0;7.7485,-.8914,0;8.4218,-.1521,0;1.2555,2.763,0;-2.5124,-1.4144,0;
Duplicates	DB16069
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16069.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16069.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16069.sdf