CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186970 (2528854)

Formula C₁₇H₁₅N₅OS

MW 337.4

InChIKey CWKFGLGCGSWELQ-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.7751

PSA 107.09

MR 95.2814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.71707

PM7_Total_Energy_ev -3691.00058

PM7_Electronic_Energy_ev -26751.95276

PM7_Dipole_Debye 7.90965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.243

PM7_COSMO_Area_square_ang 344.96

PM7_COSMO_Volue_cubic_ang 384.31

PM7_Electron_Affinity_ev 1.243

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.3135556487320543

OPENEYE_Name 5-[1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine

SMILES c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)Cn1cnc2c1ccc(c2)c1nnc(s1)N

InChI 1/C17H15N5OS/c1-23-13-5-2-11(3-6-13)9-22-10-19-14-8-12(4-7-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)/f/h18H2

InChI_3D 1S/C17H15N5OS/c1-23-13-5-2-11(3-6-13)9-22-10-19-14-8-12(4-7-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)

AuxInfo 1/1/N:16,2,3,1,5,6,4,7,17,8,10,9,13,11,12,14,15,22,18,19,20,21,23,24/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s7;s4d11;s5d6;s9;;;s10;d8s11;d14;d15s19;s8s12s17;s15;s13s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s22;s22;/rC:;4.2907,2.4181,0;2.6406,2.9543,0;.868,.5079,0;4.6013,3.3741,0;2.9513,3.9103,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;3.9332,4.1251,0;-.8653,-1.507,0;-2.4488,-1.8482,0;5.2204,5.284,0;3.0029,1.262,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;4.2423,5.0761,0;-1.784,-1.1006,0;-.4337,.2487,0;4.6247,2.0461,0;2.1517,2.8497,0;.868,1.0079,0;5.0907,3.4766,0;2.6156,4.2809,0;.8677,-2.0037,0;3.7858,-.5036,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;

Duplicates CHEMBL5186970

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186970.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186970.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186970.sdf

Formula	C₁₇H₁₅N₅OS
MW	337.4
InChIKey	CWKFGLGCGSWELQ-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.7751
PSA	107.09
MR	95.2814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.71707
PM7_Total_Energy_ev	-3691.00058
PM7_Electronic_Energy_ev	-26751.95276
PM7_Dipole_Debye	7.90965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.243
PM7_COSMO_Area_square_ang	344.96
PM7_COSMO_Volue_cubic_ang	384.31
PM7_Electron_Affinity_ev	1.243
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.3135556487320543
OPENEYE_Name	5-[1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)Cn1cnc2c1ccc(c2)c1nnc(s1)N
InChI	1/C17H15N5OS/c1-23-13-5-2-11(3-6-13)9-22-10-19-14-8-12(4-7-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)/f/h18H2
InChI_3D	1S/C17H15N5OS/c1-23-13-5-2-11(3-6-13)9-22-10-19-14-8-12(4-7-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)
AuxInfo	1/1/N:16,2,3,1,5,6,4,7,17,8,10,9,13,11,12,14,15,22,18,19,20,21,23,24/E:(2,3)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s7;s4d11;s5d6;s9;;;s10;d8s11;d14;d15s19;s8s12s17;s15;s13s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s22;s22;/rC:;4.2907,2.4181,0;2.6406,2.9543,0;.868,.5079,0;4.6013,3.3741,0;2.9513,3.9103,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;3.9332,4.1251,0;-.8653,-1.507,0;-2.4488,-1.8482,0;5.2204,5.284,0;3.0029,1.262,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;4.2423,5.0761,0;-1.784,-1.1006,0;-.4337,.2487,0;4.6247,2.0461,0;2.1517,2.8497,0;.868,1.0079,0;5.0907,3.4766,0;2.6156,4.2809,0;.8677,-2.0037,0;3.7858,-.5036,0;5.3244,4.7949,0;5.1165,5.7731,0;5.7095,5.3879,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;
Duplicates	CHEMBL5186970
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186970.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186970.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186970.sdf