CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04854 (5197)

Formula C₁₆H₁₆N₂O₃S

MW 316.37

InChIKey BQSJTQLCZDPROO-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 3.72318

PSA 111.45

MR 85.1033

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.56932

PM7_Total_Energy_ev -3615.8412

PM7_Electronic_Energy_ev -24356.7414

PM7_Dipole_Debye 6.52989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev -1.681

PM7_COSMO_Area_square_ang 342.59

PM7_COSMO_Volue_cubic_ang 372.6

PM7_Electron_Affinity_ev 1.681

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -5.5075

PM7_Electronigativity_ev 5.5075

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.9634857245524633

OPENEYE_Name 2-(3-cyano-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid

SMILES C(#N)c1cc(ccc1OCC(C)C)c2nc(c(s2)C(=O)O)C

Canonical_SMILES N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C

InChI 1/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)

AuxInfo 1/1/N:13,14,12,2,3,4,1,15,16,9,6,5,7,8,10,11,17,18,19,20,21,22/E:(1,2)(19,20)/F:13,14,12,2,3,4,1,15,16,9,6,5,7,8,10,11,17,18,20,19,21,22/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d2;;s1s4;s2d4;s3d5;;d8;s6;s8;s9;;;;s13s14s15;t1;s9d10;d11;s11;s7s15;s8s10;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;/rC:3.6337,3.526,0;3.0049,.5874,0;3.9613,.8967,0;2.4709,2.2382,0;3.4274,2.5475,0;2.2646,1.2597,0;4.1774,1.8784,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;5.9433,.1036,0;7.3556,.1758,0;5.8711,1.516,0;6.6134,.8459,0;3.84,4.5045,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;5.1289,2.1861,0;.5007,1.5426,0;2.8996,.0986,0;4.3314,.5606,0;2.0993,2.5727,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;5.5721,.4387,0;6.3144,-.2314,0;5.6082,-.2675,0;7.6907,.5469,0;7.0206,-.1954,0;7.7268,-.1593,0;6.2062,1.8871,0;5.5361,1.1449,0;6.9484,1.217,0;-2.4762,.7455,0;

Duplicates DB04854

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04854.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04854.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04854.sdf

Formula	C₁₆H₁₆N₂O₃S
MW	316.37
InChIKey	BQSJTQLCZDPROO-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	3.72318
PSA	111.45
MR	85.1033
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.56932
PM7_Total_Energy_ev	-3615.8412
PM7_Electronic_Energy_ev	-24356.7414
PM7_Dipole_Debye	6.52989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	-1.681
PM7_COSMO_Area_square_ang	342.59
PM7_COSMO_Volue_cubic_ang	372.6
PM7_Electron_Affinity_ev	1.681
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-5.5075
PM7_Electronigativity_ev	5.5075
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.9634857245524633
OPENEYE_Name	2-(3-cyano-4-isobutoxy-phenyl)-4-methyl-thiazole-5-carboxylic acid
SMILES	C(#N)c1cc(ccc1OCC(C)C)c2nc(c(s2)C(=O)O)C
Canonical_SMILES	N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C
InChI	1/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
AuxInfo	1/1/N:13,14,12,2,3,4,1,15,16,9,6,5,7,8,10,11,17,18,19,20,21,22/E:(1,2)(19,20)/F:13,14,12,2,3,4,1,15,16,9,6,5,7,8,10,11,17,18,20,19,21,22/E:(1,2)/rA:38nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHH/rB:;d2;;s1s4;s2d4;s3d5;;d8;s6;s8;s9;;;;s13s14s15;t1;s9d10;d11;s11;s7s15;s8s10;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s20;/rC:3.6337,3.526,0;3.0049,.5874,0;3.9613,.8967,0;2.4709,2.2382,0;3.4274,2.5475,0;2.2646,1.2597,0;4.1774,1.8784,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;5.9433,.1036,0;7.3556,.1758,0;5.8711,1.516,0;6.6134,.8459,0;3.84,4.5045,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;5.1289,2.1861,0;.5007,1.5426,0;2.8996,.0986,0;4.3314,.5606,0;2.0993,2.5727,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;5.5721,.4387,0;6.3144,-.2314,0;5.6082,-.2675,0;7.6907,.5469,0;7.0206,-.1954,0;7.7268,-.1593,0;6.2062,1.8871,0;5.5361,1.1449,0;6.9484,1.217,0;-2.4762,.7455,0;
Duplicates	DB04854
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04854.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04854.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04854.sdf