CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188649 (102958)

Formula C₁₆H₁₅N₃OS₂

MW 329.43

InChIKey AKNYCHRGDUFTJK-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

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 3.2

logP 4.9026

PSA 111.36

MR 92.8922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.05207

PM7_Total_Energy_ev -3374.28962

PM7_Electronic_Energy_ev -24293.58391

PM7_Dipole_Debye 4.43237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.954

PM7_COSMO_Area_square_ang 331.81

PM7_COSMO_Volue_cubic_ang 371.54

PM7_Electron_Affinity_ev 0.954

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 2.9239550900230133

OPENEYE_Name 1-[3-[[4-(2,4-dimethylthiazol-5-yl)thiazol-2-yl]amino]phenyl]ethanone

SMILES c1cc(cc(c1)Nc2nc(cs2)c3c(nc(s3)C)C)C(=O)C

Canonical_SMILES Cc1nc(c(s1)c1csc(n1)Nc1cccc(c1)C(=O)C)C

InChI 1/C16H15N3OS2/c1-9-15(22-11(3)17-9)14-8-21-16(19-14)18-13-6-4-5-12(7-13)10(2)20/h4-8H,1-3H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H15N3OS2/c1-9-15(22-11(3)17-9)14-8-21-16(19-14)18-13-6-4-5-12(7-13)10(2)20/h4-8H,1-3H3,(H,18,19)

AuxInfo 1/1/N:14,16,15,1,2,3,4,5,10,13,11,6,7,8,9,12,18,19,17,20,21,22/F:m/rA:37nCCCCCCCCCCCCCCCCNNNOSSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s8;d9;;;s6;s10;s11;s13;s8d12;s10d11;s7s12;d13;s5s12;s9s11;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:3.5485,-1.0682,0;4.4991,-.7577,0;2.8023,-.3946,0;3.965,.8932,0;-.3065,.9519,0;4.7111,.2196,0;3.0068,.5895,0;;-.5889,-.8082,0;-.2782,-1.7588,0;-1.9,-1.759,0;1.3131,.9519,0;5.663,.526,0;.673,-2.0674,0;-2.851,-2.0684,0;5.8736,1.5036,0;1.0014,0,0;-1.0889,-2.3466,0;2.2646,1.2597,0;6.4043,-.1452,0;.5007,1.5426,0;-1.5891,-.8039,0;3.4446,-1.5573,0;4.8702,-1.0927,0;2.3271,-.5499,0;4.071,1.3819,0;-.7821,1.1062,0;.5186,-2.543,0;.8273,-1.5919,0;1.1486,-2.2218,0;-3.0057,-1.5929,0;-2.6963,-2.5438,0;-3.3264,-2.2231,0;5.3849,1.6089,0;6.3624,1.3983,0;5.979,1.9923,0;2.3692,1.7486,0;

Duplicates ChEBI188649

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188649.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188649.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188649.sdf

Formula	C₁₆H₁₅N₃OS₂
MW	329.43
InChIKey	AKNYCHRGDUFTJK-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
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	3.2
logP	4.9026
PSA	111.36
MR	92.8922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.05207
PM7_Total_Energy_ev	-3374.28962
PM7_Electronic_Energy_ev	-24293.58391
PM7_Dipole_Debye	4.43237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.954
PM7_COSMO_Area_square_ang	331.81
PM7_COSMO_Volue_cubic_ang	371.54
PM7_Electron_Affinity_ev	0.954
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	2.9239550900230133
OPENEYE_Name	1-[3-[[4-(2,4-dimethylthiazol-5-yl)thiazol-2-yl]amino]phenyl]ethanone
SMILES	c1cc(cc(c1)Nc2nc(cs2)c3c(nc(s3)C)C)C(=O)C
Canonical_SMILES	Cc1nc(c(s1)c1csc(n1)Nc1cccc(c1)C(=O)C)C
InChI	1/C16H15N3OS2/c1-9-15(22-11(3)17-9)14-8-21-16(19-14)18-13-6-4-5-12(7-13)10(2)20/h4-8H,1-3H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H15N3OS2/c1-9-15(22-11(3)17-9)14-8-21-16(19-14)18-13-6-4-5-12(7-13)10(2)20/h4-8H,1-3H3,(H,18,19)
AuxInfo	1/1/N:14,16,15,1,2,3,4,5,10,13,11,6,7,8,9,12,18,19,17,20,21,22/F:m/rA:37nCCCCCCCCCCCCCCCCNNNOSSHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s8;d9;;;s6;s10;s11;s13;s8d12;s10d11;s7s12;d13;s5s12;s9s11;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;/rC:3.5485,-1.0682,0;4.4991,-.7577,0;2.8023,-.3946,0;3.965,.8932,0;-.3065,.9519,0;4.7111,.2196,0;3.0068,.5895,0;;-.5889,-.8082,0;-.2782,-1.7588,0;-1.9,-1.759,0;1.3131,.9519,0;5.663,.526,0;.673,-2.0674,0;-2.851,-2.0684,0;5.8736,1.5036,0;1.0014,0,0;-1.0889,-2.3466,0;2.2646,1.2597,0;6.4043,-.1452,0;.5007,1.5426,0;-1.5891,-.8039,0;3.4446,-1.5573,0;4.8702,-1.0927,0;2.3271,-.5499,0;4.071,1.3819,0;-.7821,1.1062,0;.5186,-2.543,0;.8273,-1.5919,0;1.1486,-2.2218,0;-3.0057,-1.5929,0;-2.6963,-2.5438,0;-3.3264,-2.2231,0;5.3849,1.6089,0;6.3624,1.3983,0;5.979,1.9923,0;2.3692,1.7486,0;
Duplicates	ChEBI188649
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188649.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188649.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188649.sdf