CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08677 (8302)

Formula C₁₃H₁₅N₃OS

MW 261.34

InChIKey WQZOOPQQADNJEG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 2.9157

PSA 83.12

MR 73.2887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.07484

PM7_Total_Energy_ev -2829.41989

PM7_Electronic_Energy_ev -18380.57297

PM7_Dipole_Debye 6.13229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 291.6

PM7_COSMO_Volue_cubic_ang 313.29

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -5.0055

PM7_Electronigativity_ev 5.0055

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.1190128532304247

OPENEYE_Name ~{N}-(5-isopropylthiazol-2-yl)-2-(3-pyridyl)acetamide

SMILES c1cc(cnc1)CC(=O)Nc2ncc(s2)C(C)C

Canonical_SMILES O=C(Nc1ncc(s1)C(C)C)Cc1cccnc1

InChI 1/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)/f/h16H

InChI_3D 1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)

AuxInfo 1/1/N:10,11,1,2,3,12,4,5,13,6,7,9,8,14,15,16,17,18/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;;;;s6s9;s7s10s11;d3s4;s5d8;s8s9;d9;s7s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;5.9161,-.8466,0;.8675,.4975,0;5.4137,-1.7113,0;4.3301,-.5075,0;2.5981,-.505,0;5.2125,-3.7167,0;7.0394,-2.9028,0;1.7328,-.0038,0;6.1259,-3.3098,0;0,2.0104,0;5.2462,-.1023,0;3.4648,-.0063,0;2.5966,-1.505,0;4.4347,-1.5065,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4135,-.7951,0;5.009,-3.26,0;5.416,-4.1735,0;4.7558,-3.9202,0;7.2429,-3.3595,0;6.8359,-2.4461,0;7.4961,-2.6993,0;1.9834,.4289,0;1.4822,-.4364,0;6.3294,-3.7665,0;3.4656,.4937,0;

Duplicates DB08677

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08677.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08677.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08677.sdf

Formula	C₁₃H₁₅N₃OS
MW	261.34
InChIKey	WQZOOPQQADNJEG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	2.9157
PSA	83.12
MR	73.2887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.07484
PM7_Total_Energy_ev	-2829.41989
PM7_Electronic_Energy_ev	-18380.57297
PM7_Dipole_Debye	6.13229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	291.6
PM7_COSMO_Volue_cubic_ang	313.29
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-5.0055
PM7_Electronigativity_ev	5.0055
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.1190128532304247
OPENEYE_Name	~{N}-(5-isopropylthiazol-2-yl)-2-(3-pyridyl)acetamide
SMILES	c1cc(cnc1)CC(=O)Nc2ncc(s2)C(C)C
Canonical_SMILES	O=C(Nc1ncc(s1)C(C)C)Cc1cccnc1
InChI	1/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)/f/h16H
InChI_3D	1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)
AuxInfo	1/1/N:10,11,1,2,3,12,4,5,13,6,7,9,8,14,15,16,17,18/E:(1,2)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d5;;;;;s6s9;s7s10s11;d3s4;s5d8;s8s9;d9;s7s8;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;5.9161,-.8466,0;.8675,.4975,0;5.4137,-1.7113,0;4.3301,-.5075,0;2.5981,-.505,0;5.2125,-3.7167,0;7.0394,-2.9028,0;1.7328,-.0038,0;6.1259,-3.3098,0;0,2.0104,0;5.2462,-.1023,0;3.4648,-.0063,0;2.5966,-1.505,0;4.4347,-1.5065,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4135,-.7951,0;5.009,-3.26,0;5.416,-4.1735,0;4.7558,-3.9202,0;7.2429,-3.3595,0;6.8359,-2.4461,0;7.4961,-2.6993,0;1.9834,.4289,0;1.4822,-.4364,0;6.3294,-3.7665,0;3.4656,.4937,0;
Duplicates	DB08677
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08677.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08677.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08677.sdf