CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105238_t0 (5431)

Formula C₁₄H₁₆N₆O₃S

MW 348.38

InChIKey BZWSRGZRHICVSK-RZEHBRPINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 1.4468

PSA 163.29

MR 92.7571

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.27633

PM7_Total_Energy_ev -4113.99127

PM7_Electronic_Energy_ev -28414.72973

PM7_Dipole_Debye 5.57826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 367.23

PM7_COSMO_Volue_cubic_ang 388.83

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.2889223529411766

OPENEYE_Name (1~{Z})-5-amino-3-[4-[(2-ethoxy-2-oxo-acetyl)amino]phenyl]-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid

SMILES c1cc(ccc1c2nc(n(n2)C(=NC)S)N)NC(=O)C(=O)OCC

Canonical_SMILES CCOC(=O)C(=O)Nc1ccc(cc1)c1nc(n(n1)/C(=N/C)/S)N

InChI 1/C14H16N6O3S/c1-3-23-12(22)11(21)17-9-6-4-8(5-7-9)10-18-13(15)20(19-10)14(24)16-2/h4-7H,3H2,1-2H3,(H,16,24)(H,17,21)(H2,15,18,19)/f/h17,24H,15H2

InChI_3D 1S/C14H16N6O3S/c1-3-23-12(22)11(21)17-9-6-4-8(5-7-9)10-18-13(15)20(19-10)14(24)16-2/h4-7H,3H2,1-2H3,(H,16,24)(H,17,21)(H2,15,18,19)

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,7,9,10,8,11,19,17,20,15,16,18,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s12;s7d8;d7;w11s13;s8s11s16;s8;s6s9;d9;d10;s10s14;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s19;s19;s20;s24;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;3.348,-3.144,0;3.9348,-3.9537,0;-.5022,2.5426,0;4.7006,-6.4862,0;-1.3705,4.0413,0;4.1138,-5.6765,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.3533,-3.2473,0;3.7558,-2.2309,0;4.9294,-3.8504,0;3.527,-4.8668,0;.363,3.0439,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;4.2957,-6.7796,0;5.1054,-6.1928,0;4.994,-6.8911,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;4.5186,-5.3831,0;3.7089,-5.9699,0;-2.3633,1.7495,0;-2.6306,.9257,0;2.1494,-3.7039,0;.3623,3.5439,0;

Duplicates CHEMBL105238_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105238_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105238_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105238_t0.sdf

Formula	C₁₄H₁₆N₆O₃S
MW	348.38
InChIKey	BZWSRGZRHICVSK-RZEHBRPINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	1.4468
PSA	163.29
MR	92.7571
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.27633
PM7_Total_Energy_ev	-4113.99127
PM7_Electronic_Energy_ev	-28414.72973
PM7_Dipole_Debye	5.57826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	367.23
PM7_COSMO_Volue_cubic_ang	388.83
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.2889223529411766
OPENEYE_Name	(1~{Z})-5-amino-3-[4-[(2-ethoxy-2-oxo-acetyl)amino]phenyl]-~{N}-methyl-1,2,4-triazole-1-carboximidothioic acid
SMILES	c1cc(ccc1c2nc(n(n2)C(=NC)S)N)NC(=O)C(=O)OCC
Canonical_SMILES	CCOC(=O)C(=O)Nc1ccc(cc1)c1nc(n(n1)/C(=N/C)/S)N
InChI	1/C14H16N6O3S/c1-3-23-12(22)11(21)17-9-6-4-8(5-7-9)10-18-13(15)20(19-10)14(24)16-2/h4-7H,3H2,1-2H3,(H,16,24)(H,17,21)(H2,15,18,19)/f/h17,24H,15H2
InChI_3D	1S/C14H16N6O3S/c1-3-23-12(22)11(21)17-9-6-4-8(5-7-9)10-18-13(15)20(19-10)14(24)16-2/h4-7H,3H2,1-2H3,(H,16,24)(H,17,21)(H2,15,18,19)
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,7,9,10,8,11,19,17,20,15,16,18,21,22,23,24/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s12;s7d8;d7;w11s13;s8s11s16;s8;s6s9;d9;d10;s10s14;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s19;s19;s20;s24;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;3.348,-3.144,0;3.9348,-3.9537,0;-.5022,2.5426,0;4.7006,-6.4862,0;-1.3705,4.0413,0;4.1138,-5.6765,0;-1.0015,0,0;.3118,.9518,0;-1.369,3.0413,0;-.5007,1.5426,0;-2.2592,1.2604,0;2.3533,-3.2473,0;3.7558,-2.2309,0;4.9294,-3.8504,0;3.527,-4.8668,0;.363,3.0439,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;4.2957,-6.7796,0;5.1054,-6.1928,0;4.994,-6.8911,0;-.8705,4.042,0;-1.8705,4.0405,0;-1.3713,4.5413,0;4.5186,-5.3831,0;3.7089,-5.9699,0;-2.3633,1.7495,0;-2.6306,.9257,0;2.1494,-3.7039,0;.3623,3.5439,0;
Duplicates	CHEMBL105238_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105238_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105238_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105238_t0.sdf