CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185809_t1 (2527611)

Formula C₁₇H₁₃N₅OS

MW 335.38

InChIKey WROAXSSJZFFCSV-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

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 2.27

logP 4.1613

PSA 110.94

MR 95.5236

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.52192

PM7_Total_Energy_ev -3665.09281

PM7_Electronic_Energy_ev -26150.06437

PM7_Dipole_Debye 5.52732

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 343.69

PM7_COSMO_Volue_cubic_ang 375.75

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.3851958090480156

OPENEYE_Name 2-anilino-~{N}-(3~{H}-benzimidazol-5-yl)thiazole-4-carboxamide

SMILES c1ccc(cc1)Nc2nc(cs2)C(=O)Nc3ccc4c(c3)[nH]cn4

Canonical_SMILES O=C(c1csc(n1)Nc1ccccc1)Nc1ccc2c(c1)[nH]cn2

InChI 1/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)/f/h19-21H

InChI_3D 1S/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,9,10,13,14,12,11,15,17,16,20,18,22,21,19,23,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d11;d5s6;s7d8;d9;;s15;s10s11;s15d16;d10s12;s13s16;s14s17;d17;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s22;/rC:-2.3356,6.053,0;-1.9235,5.1418,0;-3.3301,6.1575,0;.868,-.4979,0;-2.512,4.3269,0;-3.9186,5.3426,0;;.868,1.5137,0;-3.5124,1.09,0;3.2858,.5022,0;1.736,1.0058,0;1.736,-.0013,0;-3.5125,4.4231,0;0,1.0058,0;-2.5995,1.4982,0;-3.6886,2.7,0;-1.732,1.0008,0;2.6938,1.3168,0;-2.7084,2.4937,0;2.6938,-.3126,0;-4.098,3.6124,0;-.8675,1.5033,0;-1.7291,.0008,0;-4.1874,1.8282,0;-2.0429,6.4584,0;-1.4261,5.0917,0;-3.5342,6.614,0;.8677,-.9979,0;-2.306,3.8713,0;-4.4159,5.3949,0;-.4327,-.2506,0;.868,2.0137,0;-3.6141,.6005,0;3.7858,.5022,0;2.8483,1.7923,0;-4.5954,3.6632,0;-.8689,2.0033,0;

Duplicates CHEMBL5185809_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t1.sdf

Formula	C₁₇H₁₃N₅OS
MW	335.38
InChIKey	WROAXSSJZFFCSV-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
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	2.27
logP	4.1613
PSA	110.94
MR	95.5236
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.52192
PM7_Total_Energy_ev	-3665.09281
PM7_Electronic_Energy_ev	-26150.06437
PM7_Dipole_Debye	5.52732
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	343.69
PM7_COSMO_Volue_cubic_ang	375.75
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.3851958090480156
OPENEYE_Name	2-anilino-~{N}-(3~{H}-benzimidazol-5-yl)thiazole-4-carboxamide
SMILES	c1ccc(cc1)Nc2nc(cs2)C(=O)Nc3ccc4c(c3)[nH]cn4
Canonical_SMILES	O=C(c1csc(n1)Nc1ccccc1)Nc1ccc2c(c1)[nH]cn2
InChI	1/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)/f/h19-21H
InChI_3D	1S/C17H13N5OS/c23-16(20-12-6-7-13-14(8-12)19-10-18-13)15-9-24-17(22-15)21-11-4-2-1-3-5-11/h1-10H,(H,18,19)(H,20,23)(H,21,22)
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,9,10,13,14,12,11,15,17,16,20,18,22,21,19,23,24/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s8;s4d11;d5s6;s7d8;d9;;s15;s10s11;s15d16;d10s12;s13s16;s14s17;d17;s9s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s21;s22;/rC:-2.3356,6.053,0;-1.9235,5.1418,0;-3.3301,6.1575,0;.868,-.4979,0;-2.512,4.3269,0;-3.9186,5.3426,0;;.868,1.5137,0;-3.5124,1.09,0;3.2858,.5022,0;1.736,1.0058,0;1.736,-.0013,0;-3.5125,4.4231,0;0,1.0058,0;-2.5995,1.4982,0;-3.6886,2.7,0;-1.732,1.0008,0;2.6938,1.3168,0;-2.7084,2.4937,0;2.6938,-.3126,0;-4.098,3.6124,0;-.8675,1.5033,0;-1.7291,.0008,0;-4.1874,1.8282,0;-2.0429,6.4584,0;-1.4261,5.0917,0;-3.5342,6.614,0;.8677,-.9979,0;-2.306,3.8713,0;-4.4159,5.3949,0;-.4327,-.2506,0;.868,2.0137,0;-3.6141,.6005,0;3.7858,.5022,0;2.8483,1.7923,0;-4.5954,3.6632,0;-.8689,2.0033,0;
Duplicates	CHEMBL5185809_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185809_t1.sdf