CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194144 (2536718)

Formula C₁₆H₁₁F₂N₅S

MW 343.36

InChIKey SGERNEAKTYGLDS-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

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 3.66

logP 4.0447

PSA 97.86

MR 88.7054

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.18866

PM7_Total_Energy_ev -4150.34935

PM7_Electronic_Energy_ev -27803.90097

PM7_Dipole_Debye 1.71249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -1.394

PM7_COSMO_Area_square_ang 331.29

PM7_COSMO_Volue_cubic_ang 368.24

PM7_Electron_Affinity_ev 1.394

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 3.531546567323044

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

SMILES c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc(c(c4)F)F

Canonical_SMILES Nc1nnc(s1)c1ccc2c(c1)n(cn2)Cc1ccc(c(c1)F)F

InChI 1/C16H11F2N5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-4-2-10(6-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)/f/h19H2

InChI_3D 1S/C16H11F2N5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-4-2-10(6-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)

AuxInfo 1/1/N:2,1,4,3,6,5,16,7,9,8,12,13,10,11,14,15,22,23,21,17,18,19,20,24/F:m/rA:35nCCCCCCCCCCCCCCCCNNNNNFFSHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;s4;s6d12;s8;;s9;d7s10;d14;d15s18;s7s11s16;s15;s12;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;s21;/rC:;2.6439,3.9631,0;.868,-.4979,0;2.9488,4.9155,0;.868,1.5137,0;4.2948,3.4293,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9317,5.1259,0;4.6097,4.3838,0;-.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;4.2366,6.0782,0;5.5876,4.5931,0;-.9764,2.5019,0;-.4327,-.2506,0;2.1549,3.8584,0;.8677,-.9979,0;2.6131,5.2861,0;.868,2.0137,0;4.6288,3.0572,0;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 CHEMBL5194144

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194144.sdf

Formula	C₁₆H₁₁F₂N₅S
MW	343.36
InChIKey	SGERNEAKTYGLDS-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
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	3.66
logP	4.0447
PSA	97.86
MR	88.7054
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.18866
PM7_Total_Energy_ev	-4150.34935
PM7_Electronic_Energy_ev	-27803.90097
PM7_Dipole_Debye	1.71249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-1.394
PM7_COSMO_Area_square_ang	331.29
PM7_COSMO_Volue_cubic_ang	368.24
PM7_Electron_Affinity_ev	1.394
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	3.531546567323044
OPENEYE_Name	5-[3-[(3,4-difluorophenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)n(cn2)Cc4ccc(c(c4)F)F
Canonical_SMILES	Nc1nnc(s1)c1ccc2c(c1)n(cn2)Cc1ccc(c(c1)F)F
InChI	1/C16H11F2N5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-4-2-10(6-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)/f/h19H2
InChI_3D	1S/C16H11F2N5S/c17-11-3-1-9(5-12(11)18)7-23-8-20-13-4-2-10(6-14(13)23)15-21-22-16(19)24-15/h1-6,8H,7H2,(H2,19,22)
AuxInfo	1/1/N:2,1,4,3,6,5,16,7,9,8,12,13,10,11,14,15,22,23,21,17,18,19,20,24/F:m/rA:35nCCCCCCCCCCCCCCCCNNNNNFFSHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;s4;s6d12;s8;;s9;d7s10;d14;d15s18;s7s11s16;s15;s12;s13;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s21;s21;/rC:;2.6439,3.9631,0;.868,-.4979,0;2.9488,4.9155,0;.868,1.5137,0;4.2948,3.4293,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;3.9317,5.1259,0;4.6097,4.3838,0;-.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;4.2366,6.0782,0;5.5876,4.5931,0;-.9764,2.5019,0;-.4327,-.2506,0;2.1549,3.8584,0;.8677,-.9979,0;2.6131,5.2861,0;.868,2.0137,0;4.6288,3.0572,0;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	CHEMBL5194144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194144.sdf