CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198543 (2541466)

Formula C₁₆H₁₃N₅OS

MW 323.37

InChIKey OETKVBVWMITOMY-FQLLCYBXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.3354

PSA 114.7

MR 89.0356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.53165

PM7_Total_Energy_ev -3542.19653

PM7_Electronic_Energy_ev -26090.61511

PM7_Dipole_Debye 3.08859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 318.8

PM7_COSMO_Volue_cubic_ang 361.68

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 3.0340476325399823

OPENEYE_Name 4-(1~{H}-benzimidazol-2-yl)-~{N}-(2-thienylmethyl)-1~{H}-imidazole-5-carboxamide

SMILES c1ccc2c(c1)nc([nH]2)c3c([nH]cn3)C(=O)NCc4cccs4

Canonical_SMILES O=C(c1[nH]cnc1c1nc2c([nH]1)cccc2)NCc1cccs1

InChI 1/C16H13N5OS/c22-16(17-8-10-4-3-7-23-10)14-13(18-9-19-14)15-20-11-5-1-2-6-12(11)21-15/h1-7,9H,8H2,(H,17,22)(H,18,19)(H,20,21)/f/h17,19-20H

InChI_3D 1S/C16H13N5OS/c22-16(17-8-10-4-3-7-23-10)14-13(18-9-19-14)15-20-11-5-1-2-6-12(11)21-15/h1-7,9H,8H2,(H,17,22)(H,18,19)(H,20,21)

AuxInfo 1/1/N:1,2,3,6,4,5,7,16,8,13,9,10,11,12,14,15,21,17,19,18,20,22,23/E:(1,2)(5,6)(11,12)(20,21)/F:2,1,3,6,5,4,7,16,8,13,10,9,11,12,14,15,21,17,19,20,18,22,23/rA:36nCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;;d4;d5s9;;d11;d6;s11;s12;s13;d8s11;s9d14;s8s12;s10s14;s15s16;d15;s7s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;s21;/rC:;0,1.0058,0;4.6085,-5.5238,0;.868,-.4979,0;.868,1.5137,0;5.1974,-4.7137,0;3.6584,-5.2121,0;5.8284,1.0031,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;4.6109,-3.9018,0;3.2858,.5022,0;4.5641,-1.2565,0;4.9214,-2.9513,0;4.8754,1.3117,0;2.6938,-.3126,0;5.8275,-.0013,0;2.6938,1.3168,0;5.232,-2.0008,0;3.5856,-1.4628,0;3.6552,-4.2117,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7623,-5.9996,0;.8677,-.9979,0;.868,2.0137,0;5.6974,-4.7144,0;3.254,-5.506,0;6.2329,1.297,0;4.4462,-2.796,0;5.3967,-3.1066,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;

Duplicates CHEMBL5198543

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198543.sdf

Formula	C₁₆H₁₃N₅OS
MW	323.37
InChIKey	OETKVBVWMITOMY-FQLLCYBXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.3354
PSA	114.7
MR	89.0356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.53165
PM7_Total_Energy_ev	-3542.19653
PM7_Electronic_Energy_ev	-26090.61511
PM7_Dipole_Debye	3.08859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	318.8
PM7_COSMO_Volue_cubic_ang	361.68
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	3.0340476325399823
OPENEYE_Name	4-(1~{H}-benzimidazol-2-yl)-~{N}-(2-thienylmethyl)-1~{H}-imidazole-5-carboxamide
SMILES	c1ccc2c(c1)nc([nH]2)c3c([nH]cn3)C(=O)NCc4cccs4
Canonical_SMILES	O=C(c1[nH]cnc1c1nc2c([nH]1)cccc2)NCc1cccs1
InChI	1/C16H13N5OS/c22-16(17-8-10-4-3-7-23-10)14-13(18-9-19-14)15-20-11-5-1-2-6-12(11)21-15/h1-7,9H,8H2,(H,17,22)(H,18,19)(H,20,21)/f/h17,19-20H
InChI_3D	1S/C16H13N5OS/c22-16(17-8-10-4-3-7-23-10)14-13(18-9-19-14)15-20-11-5-1-2-6-12(11)21-15/h1-7,9H,8H2,(H,17,22)(H,18,19)(H,20,21)
AuxInfo	1/1/N:1,2,3,6,4,5,7,16,8,13,9,10,11,12,14,15,21,17,19,18,20,22,23/E:(1,2)(5,6)(11,12)(20,21)/F:2,1,3,6,5,4,7,16,8,13,10,9,11,12,14,15,21,17,19,20,18,22,23/rA:36nCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;;d4;d5s9;;d11;d6;s11;s12;s13;d8s11;s9d14;s8s12;s10s14;s15s16;d15;s7s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s19;s20;s21;/rC:;0,1.0058,0;4.6085,-5.5238,0;.868,-.4979,0;.868,1.5137,0;5.1974,-4.7137,0;3.6584,-5.2121,0;5.8284,1.0031,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;4.6109,-3.9018,0;3.2858,.5022,0;4.5641,-1.2565,0;4.9214,-2.9513,0;4.8754,1.3117,0;2.6938,-.3126,0;5.8275,-.0013,0;2.6938,1.3168,0;5.232,-2.0008,0;3.5856,-1.4628,0;3.6552,-4.2117,0;-.4327,-.2506,0;-.4337,1.2545,0;4.7623,-5.9996,0;.8677,-.9979,0;.868,2.0137,0;5.6974,-4.7144,0;3.254,-5.506,0;6.2329,1.297,0;4.4462,-2.796,0;5.3967,-3.1066,0;6.2311,-.2964,0;2.8483,1.7923,0;5.7213,-1.8976,0;
Duplicates	CHEMBL5198543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198543.sdf