CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196273 (2539038)

Formula C₁₆H₁₂FN₅S

MW 325.36

InChIKey WTYSXIBAKIWUDN-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.9056

PSA 97.86

MR 88.7474

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.15302

PM7_Total_Energy_ev -3698.31012

PM7_Electronic_Energy_ev -25335.33257

PM7_Dipole_Debye 2.34341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.39

PM7_COSMO_Area_square_ang 323.59

PM7_COSMO_Volue_cubic_ang 361.14

PM7_Electron_Affinity_ev 1.39

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -5.1265

PM7_Electronigativity_ev 5.1265

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 3.5167940920647665

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

SMILES c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)Cn1cnc2c1cc(cc2)c1nnc(s1)N

InChI 1/C16H12FN5S/c17-12-4-1-10(2-5-12)8-22-9-19-13-6-3-11(7-14(13)22)15-20-21-16(18)23-15/h1-7,9H,8H2,(H2,18,21)/f/h18H2

InChI_3D 1S/C16H12FN5S/c17-12-4-1-10(2-5-12)8-22-9-19-13-6-3-11(7-14(13)22)15-20-21-16(18)23-15/h1-7,9H,8H2,(H2,18,21)

AuxInfo 1/1/N:2,3,1,5,6,4,7,16,8,10,9,13,11,12,14,15,22,21,17,18,19,20,23/E:(1,2)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNNNFSHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s9;;s10;d8s11;d14;d15s18;s8s12s16;s15;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;s21;/rC:;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;-.8675,1.5033,0;-1.9565,2.7023,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;4.2423,6.0819,0;-.9764,2.5019,0;-.4327,-.2506,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;2.6156,5.2867,0;5.0907,4.4824,0;.868,2.0137,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;

Duplicates CHEMBL5196273

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196273.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196273.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196273.sdf

Formula	C₁₆H₁₂FN₅S
MW	325.36
InChIKey	WTYSXIBAKIWUDN-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.9056
PSA	97.86
MR	88.7474
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.15302
PM7_Total_Energy_ev	-3698.31012
PM7_Electronic_Energy_ev	-25335.33257
PM7_Dipole_Debye	2.34341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.39
PM7_COSMO_Area_square_ang	323.59
PM7_COSMO_Volue_cubic_ang	361.14
PM7_Electron_Affinity_ev	1.39
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-5.1265
PM7_Electronigativity_ev	5.1265
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	3.5167940920647665
OPENEYE_Name	5-[3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)Cn1cnc2c1cc(cc2)c1nnc(s1)N
InChI	1/C16H12FN5S/c17-12-4-1-10(2-5-12)8-22-9-19-13-6-3-11(7-14(13)22)15-20-21-16(18)23-15/h1-7,9H,8H2,(H2,18,21)/f/h18H2
InChI_3D	1S/C16H12FN5S/c17-12-4-1-10(2-5-12)8-22-9-19-13-6-3-11(7-14(13)22)15-20-21-16(18)23-15/h1-7,9H,8H2,(H2,18,21)
AuxInfo	1/1/N:2,3,1,5,6,4,7,16,8,10,9,13,11,12,14,15,22,21,17,18,19,20,23/E:(1,2)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCNNNNNFSHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1d7;s2d3;s4;s7d11;s5d6;s9;;s10;d8s11;d14;d15s18;s8s12s16;s15;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s21;s21;/rC:;2.6406,3.9601,0;4.2907,3.4239,0;.868,-.4979,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,1.5137,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;-.8675,1.5033,0;-1.9565,2.7023,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;4.2423,6.0819,0;-.9764,2.5019,0;-.4327,-.2506,0;2.1517,3.8555,0;4.6247,3.0519,0;.8677,-.9979,0;2.6156,5.2867,0;5.0907,4.4824,0;.868,2.0137,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;
Duplicates	CHEMBL5196273
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196273.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196273.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196273.sdf