CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07591 (7060)

Formula C₁₀H₁₃N₃O₂S

MW 239.29

InChIKey BJHPYHUDDCVBNG-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.6043

PSA 99.33

MR 61.3494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.25771

PM7_Total_Energy_ev -2729.56289

PM7_Electronic_Energy_ev -16319.99794

PM7_Dipole_Debye 1.5444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.278

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 262.04

PM7_COSMO_Volue_cubic_ang 272.57

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 9.278

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 3.280035286935287

OPENEYE_Name ~{N}'-cyclopentyl-~{N}-thiazol-2-yl-oxamide

SMILES c1csc(n1)NC(=O)C(=O)NC2CCCC2

Canonical_SMILES O=C(C(=O)NC1CCCC1)Nc1nccs1

InChI 1/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)/f/h12-13H

InChI_3D 1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)

AuxInfo 1/1/N:6,7,8,9,1,2,10,5,4,3,11,13,12,15,14,16/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s6;s7;s8s9;s1d3;s3s4;s5s10;d4;d5;s2s3;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.4252,2.5453,0;5.6376,5.6436,0;6.5052,5.1431,0;4.8921,4.975,0;6.2948,4.1609,0;5.2995,4.0617,0;1.0014,0,0;2.2646,1.2597,0;3.6345,3.5232,0;1.7315,2.9076,0;4.1675,1.8752,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;5.9317,6.048,0;5.2665,5.9786,0;6.9806,4.9881,0;6.7087,5.5998,0;4.5987,5.3798,0;4.4591,4.7251,0;6.2928,3.6609,0;6.7919,4.1072,0;5.4018,3.5723,0;2.6357,.9246,0;3.2633,3.8582,0;

Duplicates DB07591

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07591.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07591.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07591.sdf

Formula	C₁₀H₁₃N₃O₂S
MW	239.29
InChIKey	BJHPYHUDDCVBNG-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.6043
PSA	99.33
MR	61.3494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.25771
PM7_Total_Energy_ev	-2729.56289
PM7_Electronic_Energy_ev	-16319.99794
PM7_Dipole_Debye	1.5444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.278
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	262.04
PM7_COSMO_Volue_cubic_ang	272.57
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	9.278
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	3.280035286935287
OPENEYE_Name	~{N}'-cyclopentyl-~{N}-thiazol-2-yl-oxamide
SMILES	c1csc(n1)NC(=O)C(=O)NC2CCCC2
Canonical_SMILES	O=C(C(=O)NC1CCCC1)Nc1nccs1
InChI	1/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)/f/h12-13H
InChI_3D	1S/C10H13N3O2S/c14-8(12-7-3-1-2-4-7)9(15)13-10-11-5-6-16-10/h5-7H,1-4H2,(H,12,14)(H,11,13,15)
AuxInfo	1/1/N:6,7,8,9,1,2,10,5,4,3,11,13,12,15,14,16/E:(1,2)(3,4)/F:m/E:m/rA:29nCCCCCCCCCCNNNOOSHHHHHHHHHHHHH/rB:d1;;;s4;;s6;s6;s7;s8s9;s1d3;s3s4;s5s10;d4;d5;s2s3;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;3.4252,2.5453,0;5.6376,5.6436,0;6.5052,5.1431,0;4.8921,4.975,0;6.2948,4.1609,0;5.2995,4.0617,0;1.0014,0,0;2.2646,1.2597,0;3.6345,3.5232,0;1.7315,2.9076,0;4.1675,1.8752,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;5.9317,6.048,0;5.2665,5.9786,0;6.9806,4.9881,0;6.7087,5.5998,0;4.5987,5.3798,0;4.4591,4.7251,0;6.2928,3.6609,0;6.7919,4.1072,0;5.4018,3.5723,0;2.6357,.9246,0;3.2633,3.8582,0;
Duplicates	DB07591
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07591.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07591.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07591.sdf