CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08778 (8409)

Formula C₁₄H₁₇N₃OS

MW 275.37

InChIKey KEHNGAHNKVLUSC-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.8209

PSA 96.25

MR 80.1576

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.09568

PM7_Total_Energy_ev -2979.70886

PM7_Electronic_Energy_ev -20720.40173

PM7_Dipole_Debye 5.34777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 298.51

PM7_COSMO_Volue_cubic_ang 334.73

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.3527918598660484

OPENEYE_Name [4-amino-2-(~{tert}-butylamino)thiazol-5-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)c2c(nc(s2)NC(C)(C)C)N

Canonical_SMILES Nc1nc(sc1C(=O)c1ccccc1)NC(C)(C)C

InChI 1/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)/f/h17H

InChI_3D 1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,10,7,8,9,14,16,15,17,18,19/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6s7;;;;s11s12s13;s8d9;s8;s9s14;d10;s7s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;/rC:-1.8847,4.2049,0;-.9326,3.899,0;-2.6296,3.5376,0;-.7232,2.9159,0;-2.4202,2.5545,0;-1.466,2.2386,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.3966,3.4462,0;4.1652,2.2591,0;2.2095,2.6776,0;3.1874,2.4683,0;1.0014,0,0;-.5889,-.8082,0;2.9782,1.4905,0;-2.0006,.5911,0;.5007,1.5426,0;-1.9889,4.694,0;-.5617,4.2343,0;-3.1049,3.6927,0;-.2472,2.763,0;-2.7926,2.2209,0;2.9076,3.5508,0;3.8855,3.3416,0;3.5012,3.9351,0;4.2699,2.7481,0;4.0606,1.7702,0;4.6542,2.1545,0;2.1049,2.1886,0;2.3141,3.1665,0;1.7206,2.7822,0;-.3861,-1.2653,0;-1.086,-.7553,0;3.3493,1.1554,0;

Duplicates DB08778

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08778.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08778.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08778.sdf

Formula	C₁₄H₁₇N₃OS
MW	275.37
InChIKey	KEHNGAHNKVLUSC-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.8209
PSA	96.25
MR	80.1576
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.09568
PM7_Total_Energy_ev	-2979.70886
PM7_Electronic_Energy_ev	-20720.40173
PM7_Dipole_Debye	5.34777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	298.51
PM7_COSMO_Volue_cubic_ang	334.73
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.3527918598660484
OPENEYE_Name	[4-amino-2-(~{tert}-butylamino)thiazol-5-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)c2c(nc(s2)NC(C)(C)C)N
Canonical_SMILES	Nc1nc(sc1C(=O)c1ccccc1)NC(C)(C)C
InChI	1/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)/f/h17H
InChI_3D	1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,10,7,8,9,14,16,15,17,18,19/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s6s7;;;;s11s12s13;s8d9;s8;s9s14;d10;s7s9;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s16;s17;/rC:-1.8847,4.2049,0;-.9326,3.899,0;-2.6296,3.5376,0;-.7232,2.9159,0;-2.4202,2.5545,0;-1.466,2.2386,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;3.3966,3.4462,0;4.1652,2.2591,0;2.2095,2.6776,0;3.1874,2.4683,0;1.0014,0,0;-.5889,-.8082,0;2.9782,1.4905,0;-2.0006,.5911,0;.5007,1.5426,0;-1.9889,4.694,0;-.5617,4.2343,0;-3.1049,3.6927,0;-.2472,2.763,0;-2.7926,2.2209,0;2.9076,3.5508,0;3.8855,3.3416,0;3.5012,3.9351,0;4.2699,2.7481,0;4.0606,1.7702,0;4.6542,2.1545,0;2.1049,2.1886,0;2.3141,3.1665,0;1.7206,2.7822,0;-.3861,-1.2653,0;-1.086,-.7553,0;3.3493,1.1554,0;
Duplicates	DB08778
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08778.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08778.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08778.sdf