CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197503 (2540375)

Formula C₁₅H₁₆N₆OS

MW 328.39

InChIKey YGNUESYWCKCMEX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.486

PSA 112.97

MR 87.4839

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.31881

PM7_Total_Energy_ev -3644.62891

PM7_Electronic_Energy_ev -26720.29861

PM7_Dipole_Debye 4.84117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -1.173

PM7_COSMO_Area_square_ang 335.77

PM7_COSMO_Volue_cubic_ang 384.11

PM7_Electron_Affinity_ev 1.173

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.3676387516977404

OPENEYE_Name ~{N}'-ethyl-4-[[5-(2-thienyl)tetrazol-1-yl]methyl]benzohydrazide

SMILES c1cc(sc1)c2nnnn2Cc3ccc(cc3)C(=O)NNCC

Canonical_SMILES CCNNC(=O)c1ccc(cc1)Cn1nnnc1c1cccs1

InChI 1/C15H16N6OS/c1-2-16-18-15(22)12-7-5-11(6-8-12)10-21-14(17-19-20-21)13-4-3-9-23-13/h3-9,16H,2,10H2,1H3,(H,18,22)/f/h18H

InChI_3D 1S/C15H16N6OS/c1-2-16-18-15(22)12-7-5-11(6-8-12)10-21-14(17-19-20-21)13-4-3-9-23-13/h3-9,16H,2,10H2,1H3,(H,18,22)

AuxInfo 1/1/N:13,15,1,6,4,5,2,3,7,14,9,8,10,11,12,21,16,20,17,18,19,22,23/E:(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8;;s9;s13;d11;s16;d17;s11s14s18;s12;s15s20;d12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s20;s21;/rC:-2.5731,.3075,0;-.0656,4.1025,0;1.6694,4.1051,0;-.064,3.0973,0;1.671,3.0999,0;-1.7618,-.2796,0;-2.2634,1.2583,0;.8012,4.6013,0;.8042,2.5909,0;-.9512,.3086,0;;.7996,5.6013,0;3.3939,8.1053,0;.8058,1.5909,0;2.5286,7.6039,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;1.6649,6.1026,0;1.6634,7.1026,0;-.0671,6.1,0;-1.263,1.2636,0;-3.0486,.1528,0;-.4986,4.3524,0;2.1017,4.3564,0;-.4974,2.8479,0;2.1051,2.8519,0;-1.7615,-.7796,0;-2.5582,1.6621,0;3.6446,7.6726,0;3.1432,8.5379,0;3.8265,8.3559,0;1.3058,1.5917,0;.3058,1.5901,0;2.278,8.0366,0;2.7793,7.1713,0;2.0983,5.8533,0;1.23,7.352,0;

Duplicates CHEMBL5197503

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197503.sdf

Formula	C₁₅H₁₆N₆OS
MW	328.39
InChIKey	YGNUESYWCKCMEX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.486
PSA	112.97
MR	87.4839
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.31881
PM7_Total_Energy_ev	-3644.62891
PM7_Electronic_Energy_ev	-26720.29861
PM7_Dipole_Debye	4.84117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-1.173
PM7_COSMO_Area_square_ang	335.77
PM7_COSMO_Volue_cubic_ang	384.11
PM7_Electron_Affinity_ev	1.173
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.3676387516977404
OPENEYE_Name	~{N}'-ethyl-4-[[5-(2-thienyl)tetrazol-1-yl]methyl]benzohydrazide
SMILES	c1cc(sc1)c2nnnn2Cc3ccc(cc3)C(=O)NNCC
Canonical_SMILES	CCNNC(=O)c1ccc(cc1)Cn1nnnc1c1cccs1
InChI	1/C15H16N6OS/c1-2-16-18-15(22)12-7-5-11(6-8-12)10-21-14(17-19-20-21)13-4-3-9-23-13/h3-9,16H,2,10H2,1H3,(H,18,22)/f/h18H
InChI_3D	1S/C15H16N6OS/c1-2-16-18-15(22)12-7-5-11(6-8-12)10-21-14(17-19-20-21)13-4-3-9-23-13/h3-9,16H,2,10H2,1H3,(H,18,22)
AuxInfo	1/1/N:13,15,1,6,4,5,2,3,7,14,9,8,10,11,12,21,16,20,17,18,19,22,23/E:(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;s10;s8;;s9;s13;d11;s16;d17;s11s14s18;s12;s15s20;d12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s20;s21;/rC:-2.5731,.3075,0;-.0656,4.1025,0;1.6694,4.1051,0;-.064,3.0973,0;1.671,3.0999,0;-1.7618,-.2796,0;-2.2634,1.2583,0;.8012,4.6013,0;.8042,2.5909,0;-.9512,.3086,0;;.7996,5.6013,0;3.3939,8.1053,0;.8058,1.5909,0;2.5286,7.6039,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;1.6649,6.1026,0;1.6634,7.1026,0;-.0671,6.1,0;-1.263,1.2636,0;-3.0486,.1528,0;-.4986,4.3524,0;2.1017,4.3564,0;-.4974,2.8479,0;2.1051,2.8519,0;-1.7615,-.7796,0;-2.5582,1.6621,0;3.6446,7.6726,0;3.1432,8.5379,0;3.8265,8.3559,0;1.3058,1.5917,0;.3058,1.5901,0;2.278,8.0366,0;2.7793,7.1713,0;2.0983,5.8533,0;1.23,7.352,0;
Duplicates	CHEMBL5197503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197503.sdf